#!/usr/bin/python

import sys

if ( len(sys.argv) != 4 ):
        print "Usage: ./make_input.py <cluster> <basis> <method>"
        print "<cluster> can be: w1 w2 w3 w4 w5 w6cage w6book w6prism w6cyclic w7 w8s4 w8d2d"
        print "                  w9 w10 w11i434 w11i4412 w11i443 w11i515 w11i551 w12 w13 w14"
        print "                  w15 w16 w17int w17surf w18 w19 w20dode w20fused w20face w20edge"
        print "                  rubrene"
        print "<basis> can be 6-31G 6-311G cc-pvdz cc-pvtz cc-pvqz aug-cc-pvdz aug-cc-pvtz aug-cc-pvqz etc."
        print "<method> can be ccd, ccsd, or ccsdt"
        sys.exit()

#------------
# Rubrene
#------------
def print_rubrene(file):
        file.write('\tatom {C,    0.0000000000,     0.0000000000,     0.7386629749 },\n')
        file.write('\tatom {C,   -1.2483730887,     0.0888707092,     1.4320804162 },\n')
        file.write('\tatom {C,   -2.4387379231,     0.3562298522,     0.7287080969 },\n')
        file.write('\tatom {C,   -3.6963513178,     0.5360669578,     1.4047565975 },\n')
        file.write('\tatom {C,   -4.8565917531,     0.7574126966,     0.7195212871 },\n')
        file.write('\tatom {C,   -1.4047304272,    -0.2925466203,     2.8766766348 },\n')
        file.write('\tatom {C,   -1.4608851165,    -1.6566002050,     3.2010433539 },\n')
        file.write('\tatom {C,   -1.7156969530,    -2.0726251992,     4.5078354542 },\n')
        file.write('\tatom {C,   -1.9273173957,    -1.1294519924,     5.5139696863 },\n')
        file.write('\tatom {C,   -1.8847258306,     0.2305869075,     5.2017074868 },\n')
        file.write('\tatom {C,   -1.6318196804,     0.6445713746,     3.8942551073 },\n')
        file.write('\tatom {H,   -3.7136001469,     0.5055498407,     2.4859255482 },\n')
        file.write('\tatom {H,   -5.7860241262,     0.9079508679,     1.2609572299 },\n')
        file.write('\tatom {H,   -1.3092313361,    -2.3929774307,     2.4170229637 },\n')
        file.write('\tatom {H,   -1.7566049358,    -3.1338521657,     4.7371683252 },\n')
        file.write('\tatom {H,   -2.1277721044,    -1.4503977356,     6.5320681783 },\n')
        file.write('\tatom {H,   -2.0489582393,     0.9729207845,     5.9774668901 },\n')
        file.write('\tatom {H,   -1.5985958139,     1.7035156402,     3.6590400764 },\n')
        file.write('\tatom {C,    0.0000000000,     0.0000000000,    -0.7355835217 },\n')
        file.write('\tatom {C,    1.2483730887,    -0.0888707092,     1.4320804162 },\n')
        file.write('\tatom {C,   -2.4372856050,     0.3712368198,    -0.7172953151 },\n')
        file.write('\tatom {C,   -4.8542635050,     0.7786660597,    -0.7038756087 },\n')
        file.write('\tatom {C,    1.2487664643,    -0.1076096437,    -1.4258829382 },\n')
        file.write('\tatom {C,   -1.2487664643,     0.1076096437,    -1.4258829382 },\n')
        file.write('\tatom {C,    2.4387379231,    -0.3562298522,     0.7287080969 },\n')
        file.write('\tatom {C,    1.4047304272,     0.2925466203,     2.8766766348 },\n')
        file.write('\tatom {C,   -3.6924121455,     0.5742247089,    -1.3916349861 },\n')
        file.write('\tatom {H,   -5.7816030635,     0.9471760195,    -1.2436128745 },\n')
        file.write('\tatom {C,    2.4372856050,    -0.3712368198,    -0.7172953151 },\n')
        file.write('\tatom {C,    1.4161903836,     0.2432248114,    -2.8773546944 },\n')
        file.write('\tatom {C,   -1.4161903836,    -0.2432248114,    -2.8773546944 },\n')
        file.write('\tatom {C,    3.6963513178,    -0.5360669578,     1.4047565975 },\n')
        file.write('\tatom {C,    1.4608851165,     1.6566002050,     3.2010433539 },\n')
        file.write('\tatom {C,    1.6318196804,    -0.6445713746,     3.8942551073 },\n')
        file.write('\tatom {H,   -3.7063324227,     0.5748189620,    -2.4732886534 },\n')
        file.write('\tatom {C,    3.6924121455,    -0.5742247089,    -1.3916349861 },\n')
        file.write('\tatom {C,    1.5338943044,     1.5975040689,    -3.2246030980 },\n')
        file.write('\tatom {C,    1.6007048957,    -0.7204065916,    -3.8785605231 },\n')
        file.write('\tatom {C,   -1.5338943044,    -1.5975040689,    -3.2246030980 },\n')
        file.write('\tatom {C,   -1.6007048957,     0.7204065916,    -3.8785605231 },\n')
        file.write('\tatom {C,    4.8565917531,    -0.7574126966,     0.7195212871 },\n')
        file.write('\tatom {H,    3.7136001469,    -0.5055498407,     2.4859255482 },\n')
        file.write('\tatom {C,    1.7156969530,     2.0726251992,     4.5078354542 },\n')
        file.write('\tatom {H,    1.3092313361,     2.3929774307,     2.4170229637 },\n')
        file.write('\tatom {C,    1.8847258306,    -0.2305869075,     5.2017074868 },\n')
        file.write('\tatom {H,    1.5985958139,    -1.7035156402,     3.6590400764 },\n')
        file.write('\tatom {C,    4.8542635050,    -0.7786660597,    -0.7038756087 },\n')
        file.write('\tatom {H,    3.7063324227,    -0.5748189620,    -2.4732886534 },\n')
        file.write('\tatom {C,    1.8050372220,     1.9795794408,    -4.5385104659 },\n')
        file.write('\tatom {H,    1.4175312323,     2.3531485506,    -2.4529473087 },\n')
        file.write('\tatom {C,    1.8705463877,    -0.3404309422,    -5.1929267030 },\n')
        file.write('\tatom {H,    1.5225138636,    -1.7726479350,    -3.6245598182 },\n')
        file.write('\tatom {C,   -1.8050372220,    -1.9795794408,    -4.5385104659 },\n')
        file.write('\tatom {H,   -1.4175312323,    -2.3531485506,    -2.4529473087 },\n')
        file.write('\tatom {C,   -1.8705463877,     0.3404309422,    -5.1929267030 },\n')
        file.write('\tatom {H,   -1.5225138636,     1.7726479350,    -3.6245598182 },\n')
        file.write('\tatom {H,    5.7860241262,    -0.9079508679,     1.2609572299 },\n')
        file.write('\tatom {C,    1.9273173957,     1.1294519924,     5.5139696863 },\n')
        file.write('\tatom {H,    1.7566049358,     3.1338521657,     4.7371683252 },\n')
        file.write('\tatom {H,    2.0489582393,    -0.9729207845,     5.9774668901 },\n')
        file.write('\tatom {H,    5.7816030635,    -0.9471760195,    -1.2436128745 },\n')
        file.write('\tatom {C,    1.9731362015,     1.0109252482,    -5.5283824054 },\n')
        file.write('\tatom {H,    1.8931818096,     3.0338872143,    -4.7857992482 },\n')
        file.write('\tatom {H,    2.0016371726,    -1.1023529188,    -5.9559253229 },\n')
        file.write('\tatom {C,   -1.9731362015,    -1.0109252482,    -5.5283824054 },\n')
        file.write('\tatom {H,   -1.8931818096,    -3.0338872143,    -4.7857992482 },\n')
        file.write('\tatom {H,   -2.0016371726,     1.1023529188,    -5.9559253229 },\n')
        file.write('\tatom {H,    2.1277721044,     1.4503977356,     6.5320681783 },\n')
        file.write('\tatom {H,    2.1867218297,     1.3050773503,    -6.5519186432 },\n')
        file.write('\tatom {H,   -2.1867218297,    -1.3050773503,    -6.5519186432 },\n')

#------------
#Monomer *** C2v
#------------
def print_w1(file,ycor):
        file.write('\tatom {O,      0.00000000,     '+str(ycor)+',     0.11726921 },\n')
        file.write('\tatom {H,      0.75698224,     '+str(ycor)+',    -0.46907685 },\n')
        file.write('\tatom {H,     -0.75698224,     '+str(ycor)+',    -0.46907685 },\n')


#------------
#Dimer *** Cs
#------------
def print_w2(file):
        file.write('\tatom {O,      -0.000545,       1.517541,       0.000000 },\n')
        file.write('\tatom {H,       0.094538,       0.553640,       0.000000 },\n')
        file.write('\tatom {H,       0.901237,       1.847958,       0.000000 },\n')
        file.write('\tatom {O,      -0.000545,      -1.389760,       0.000000 },\n')
        file.write('\tatom {H,      -0.493527,      -1.711924,       0.761014 },\n')
        file.write('\tatom {H,      -0.493527,      -1.711924,      -0.761014 },\n')

#-------------
#Trimer *** C1
#-------------
def print_w3(file):
        file.write('\tatom {H,       1.218038,       0.017442,      -0.022009 },\n')
        file.write('\tatom {O,       1.295683,      -0.951662,      -0.092916 },\n')
        file.write('\tatom {H,       1.961236,      -1.203127,       0.552608 },\n')
        file.write('\tatom {H,       0.093268,       2.241120,      -0.596056 },\n')
        file.write('\tatom {O,       0.179908,       1.594249,       0.109280 },\n')
        file.write('\tatom {H,      -0.624503,       1.046616,       0.055883 },\n')
        file.write('\tatom {H,      -2.030801,      -1.071624,       0.569877 },\n')
        file.write('\tatom {O,      -1.476402,      -0.636452,      -0.082957 },\n')
        file.write('\tatom {H,      -0.610755,      -1.079506,      -0.027553 },\n')

#---------------
#Tetramer *** S4
#---------------
def print_w4(file):
        file.write('\tatom {O,      -1.367062,       1.364510,       0.007273 },\n')
        file.write('\tatom {O,      -1.364510,      -1.367062,      -0.007273 },\n')
        file.write('\tatom {O,       1.364510,       1.367062,      -0.007273 },\n')
        file.write('\tatom {O,       1.367062,      -1.364510,       0.007273 },\n')
        file.write('\tatom {H,      -0.395152,       1.503429,      -0.005375 },\n')
        file.write('\tatom {H,      -1.503429,      -0.395152,       0.005375 },\n')
        file.write('\tatom {H,       1.503429,       0.395152,       0.005375 },\n')
        file.write('\tatom {H,       0.395152,      -1.503429,      -0.005375 },\n')
        file.write('\tatom {H,      -1.687281,       1.875361,       0.755434 },\n')
        file.write('\tatom {H,      -1.875361,      -1.687281,      -0.755434 },\n')
        file.write('\tatom {H,       1.875361,       1.687281,      -0.755434 },\n')
        file.write('\tatom {H,       1.687281,      -1.875361,       0.755434 },\n')

#---------------
#Pentamer *** C1
#---------------
def print_w5(file):
        file.write('\tatom {O,       2.289015,       0.225784,       0.175030 },\n')
        file.write('\tatom {H,       1.837891,      -0.638872,       0.046444 },\n')
        file.write('\tatom {H,       2.811304,       0.122451,       0.974687 },\n')
        file.write('\tatom {O,       0.929887,      -2.095904,      -0.167528 },\n')
        file.write('\tatom {H,      -0.037083,      -1.936553,      -0.084181 },\n')
        file.write('\tatom {H,       1.034959,      -2.583078,      -0.988978 },\n')
        file.write('\tatom {O,      -1.718101,      -1.549268,       0.073447 },\n')
        file.write('\tatom {H,      -1.882083,      -0.580570,       0.056990 },\n')
        file.write('\tatom {H,      -2.170566,      -1.871677,       0.857083 },\n')
        file.write('\tatom {O,      -1.987637,       1.157925,      -0.077866 },\n')
        file.write('\tatom {H,      -1.103971,       1.590183,      -0.076556 },\n')
        file.write('\tatom {H,      -2.534625,       1.699982,       0.496152 },\n')
        file.write('\tatom {O,       0.498426,       2.249945,      -0.063688 },\n')
        file.write('\tatom {H,       1.178269,       1.547359,       0.044627 },\n')
        file.write('\tatom {H,       0.773193,       2.742924,      -0.841426 },\n')

#-------------------
#Hexamer_cage *** C1
#-------------------
def print_w6cage(file):
        file.write('\tatom {O,        .87746626,     1.70810837,      .47631700\n')
        file.write('\tatom {H,       1.69363812,     1.19357153,      .28997545\n')
        file.write('\tatom {H,       1.16537360,     2.60804843,      .65262299\n')
        file.write('\tatom {O,       -.81592121,      .61034772,   -1.61581462 },\n')
        file.write('\tatom {H,       -.26718594,     1.17109579,    -1.04349788 },\n')
        file.write('\tatom {H,       -.36582905,     -.24649881,    -1.56526881 },\n')
        file.write('\tatom {O,       -.63660726,     -.48685974,     1.61880639 },\n')
        file.write('\tatom {H,       -.19581869,      .37060555,     1.51121727 },\n')
        file.write('\tatom {H,      -1.53977900,     -.32481815,     1.28377278 },\n')
        file.write('\tatom {O,        .57958746,    -1.69528831,     -.42798860\n')
        file.write('\tatom {H,        .43229451,    -2.64323542,     -.48817257\n')
        file.write('\tatom {H,        .09134000,    -1.38625895,      .38012967\n')
        file.write('\tatom {O,       2.79390774,     -.10315373,     -.17926594\n')
        file.write('\tatom {H,       3.44976591,     -.44577598,      .43415635\n')
        file.write('\tatom {H,       2.14838286,     -.82929443,     -.30024187\n')
        file.write('\tatom {O,      -2.88225438,     -.06267425,      .06008357\n')
        file.write('\tatom {H,      -2.28540757,      .26575834,     -.64623972\n')
        file.write('\tatom {H,      -3.65812342,      .50275705,      .03758316\n')

#-------------------
#Hexamer_book *** C1
#-------------------
def print_w6book(file):
        file.write('\tatom {O,        .12690919,     1.55143405,      .88294964 },\n')
        file.write('\tatom {H,        .97284357,     1.51744599,      .37215837 },\n')
        file.write('\tatom {H,        .28507553,     2.15693315,     1.61278908 },\n')
        file.write('\tatom {O,       2.40793689,     1.19494170,     -.47593962 },\n')
        file.write('\tatom {H,       2.47425116,      .21052194     -.50791280 },\n')
        file.write('\tatom {H,       2.52608509,     1.48774408,    -1.38342225 },\n')
        file.write('\tatom {O,       2.26093548,    -1.48582803,     -.45281407 },\n')
        file.write('\tatom {H,       2.87900544,    -2.06214604,      .00406231 },\n')
        file.write('\tatom {H,       1.40693434,    -1.57230106,      .03667764 },\n')
        file.write('\tatom {O,      -2.46634492,    -1.39738447,     -.44099696 },\n')
        file.write('\tatom {H,      -2.53313762,     -.42400253,     -.50763215 },\n')
        file.write('\tatom {H,      -3.27971184,    -1.67686815,     -.01242165 },\n')
        file.write('\tatom {O,      -2.30167782,     1.36485164,     -.44449265 },\n')
        file.write('\tatom {H,      -1.44118213,     1.54197674,     -.01689196 },\n')
        file.write('\tatom {H,      -2.29684418,     1.88395767,    -1.25295402 },\n')
        file.write('\tatom {O,       -.03575629,    -1.36737375,      .93305473 },\n')
        file.write('\tatom {H,       -.05262084,     -.41957364,     1.13558028 },\n')
        file.write('\tatom {H,       -.88407140,    -1.52142902,      .47340296 },\n')

#--------------------
#Hexamer_prism *** C1
#--------------------
def print_w6prism(file):
        file.write('\tatom {O,      -1.98809642,     1.07259854,     -.17008272 },\n')
        file.write('\tatom {H,      -2.65432215,     1.75406534,     -.29457427 },\n')
        file.write('\tatom {H,      -1.12410682,     1.54133723,     -.16808174 },\n')
        file.write('\tatom {O,      -1.01210730,    -1.16226196,     1.41783859 },\n')
        file.write('\tatom {H,      -1.00300319,    -1.51670753,      .50465897 },\n')
        file.write('\tatom {H,      -1.58053367,     -.38562387,     1.30626941 },\n')
        file.write('\tatom {O,       1.45258039,     -.19062642,     1.46779070 },\n')
        file.write('\tatom {H,        .54824824,     -.59584398,     1.56580550 },\n')
        file.write('\tatom {H,       1.93276785,     -.40081928,     2.27333290 },\n')
        file.write('\tatom {O,       -.94561210,    -1.39646518,    -1.35471457 },\n')
        file.write('\tatom {H,      -1.43675949,     -.56245450,    -1.30670239 },\n')
        file.write('\tatom {H,       -.02948938,    -1.11988543,    -1.51719299 },\n')
        file.write('\tatom {O,       1.78328499,     -.40814713,    -1.26763066 },\n')
        file.write('\tatom {H,       2.55647293,     -.82448997,    -1.65880940 },\n')
        file.write('\tatom {H,       1.89247505,     -.49176846,     -.30058670 },\n')
        file.write('\tatom {O,        .57696197,     2.02004218,     -.11301203 },\n')
        file.write('\tatom {H,       1.02072837,     1.61701116,     -.87156630 },\n')
        file.write('\tatom {H,        .94398492,     1.51061477,      .62833682 },\n')

#---------------------
#Hexamer_Cyclic *** S6
#---------------------
def print_w6cyclic(file):
        file.write('\tatom {O,        .00023538,     2.69029255,      .14950471 },\n')
        file.write('\tatom {O,      -2.32998012,    -1.34494169,      .14950441 },\n')
        file.write('\tatom {O,       2.32998012,     1.34494169,     -.14950441 },\n')
        file.write('\tatom {O,      -2.32974435,     1.34535112,     -.14950375 },\n')
        file.write('\tatom {O,       -.00023538,    -2.69029255,     -.14950471 },\n')
        file.write('\tatom {O,       2.32974435,    -1.34535112,      .14950375 },\n')
        file.write('\tatom {H,        .84303260,     2.19639176,      .03463900 },\n')
        file.write('\tatom {H,      -2.32364786,     -.36810840,      .03463888 },\n')
        file.write('\tatom {H,       2.32364786,      .36810840,     -.03463888 },\n')
        file.write('\tatom {H,      -1.48061559,     1.82828372,     -.03463790 },\n')
        file.write('\tatom {H,       -.84303260,    -2.19639176,     -.03463900 },\n')
        file.write('\tatom {H,       1.48061559,    -1.82828372,      .03463790 },\n')
        file.write('\tatom {H,        .12287628,     3.21232017,      .94654204 },\n')
        file.write('\tatom {H,      -2.84339064,    -1.49974629,      .94654344 },\n')
        file.write('\tatom {H,       2.84339064,     1.49974629,     -.94654344 },\n')
        file.write('\tatom {H,      -2.72051496,     1.71257699,     -.94654475 },\n')
        file.write('\tatom {H,       -.12287628,    -3.21232017,     -.94654204 },\n')
        file.write('\tatom {H,       2.72051496,    -1.71257699,      .94654475 },\n')

#--------------
#Heptamer (n=7)
#--------------
def print_w7(file):
        file.write('\tatom {O,      -0.46306507,    -2.84560143,     0.34712980 },\n')
        file.write('\tatom {H,      -0.31185448,    -3.74723642,     0.05234746 },\n')
        file.write('\tatom {H,      -0.60259983,    -2.31575342,    -0.47038548 },\n')
        file.write('\tatom {O,       1.84489062,     0.25067396,    -1.20027152 },\n')
        file.write('\tatom {H,       2.63515099,     0.41824386,    -1.72121662 },\n')
        file.write('\tatom {H,       1.46223315,     1.13476086,    -0.99006607 },\n')
        file.write('\tatom {O,      -0.36089385,     1.06267739,     1.87503037 },\n')
        file.write('\tatom {H,      -0.44058089,     1.21621663,     2.82039947 },\n')
        file.write('\tatom {H,       0.24249561,     0.27291766,     1.77033787 },\n')
        file.write('\tatom {O,       1.25770268,    -0.94282108,     1.34833194 },\n')
        file.write('\tatom {H,       0.73624113,    -1.73036585,     1.09041584 },\n')
        file.write('\tatom {H,       1.67299069,    -0.65240393,     0.51959506 },\n')
        file.write('\tatom {O,       0.51098073,     2.46987019,    -0.40854717 },\n')
        file.write('\tatom {H,       0.33154661,     2.21905129,     0.51484431 },\n')
        file.write('\tatom {H,      -0.36738878,     2.41346155,    -0.80745002 },\n')
        file.write('\tatom {O,      -0.68279808,    -1.06009111,    -1.69106587 },\n')
        file.write('\tatom {H,      -1.23658236,    -0.35698007,    -1.31005956 },\n')
        file.write('\tatom {H,       0.20346941,    -0.66506167,    -1.72575016 },\n')
        file.write('\tatom {O,      -2.06529537,     1.02745574,    -0.29419144 },\n')
        file.write('\tatom {H,      -1.67380330,     0.97232115,     0.60004746 },\n')
        file.write('\tatom {H,      -3.01776458,     0.99606215,    -0.16747231 },\n')

#--------------
#Octamer *** S4
#--------------
def print_w8s4(file):
        file.write('\tatom {O,       1.99300294,     -.06309578,     1.47601417 },\n')
        file.write('\tatom {O,      -1.99300294,      .06309578,     1.47601417 },\n')
        file.write('\tatom {O,       -.06309578,    -1.99300294,    -1.47601417 },\n')
        file.write('\tatom {O,        .06309578,     1.99300294,    -1.47601417 },\n')
        file.write('\tatom {H,       2.69237274,     -.27127359,     2.10172647 },\n')
        file.write('\tatom {H,      -2.69237274,      .27127359,     2.10172647 },\n')
        file.write('\tatom {H,       -.27127359,    -2.69237274,    -2.10172647 },\n')
        file.write('\tatom {H,        .27127359,     2.69237274,    -2.10172647 },\n')
        file.write('\tatom {H,       1.34051465,     -.80936971,     1.52652079 },\n')
        file.write('\tatom {H,      -1.34051465,      .80936971,     1.52652079 },\n')
        file.write('\tatom {H,       -.80936971,    -1.34051465,    -1.52652079 },\n')
        file.write('\tatom {H,        .80936971,     1.34051465,    -1.52652079 },\n')
        file.write('\tatom {O,       1.89520992,      .06259188,    -1.35912522 },\n')
        file.write('\tatom {O,      -1.89520992,     -.06259188,    -1.35912522 },\n')
        file.write('\tatom {O,        .06259188,    -1.89520992,     1.35912522 },\n')
        file.write('\tatom {O,       -.06259188,     1.89520992,     1.35912522 },\n')
        file.write('\tatom {H,       1.38132939,     -.74888632,    -1.51574883 },\n')
        file.write('\tatom {H,      -1.38132939,      .74888632,    -1.51574883 },\n')
        file.write('\tatom {H,       -.74888632,    -1.38132939,     1.51574883 },\n')
        file.write('\tatom {H,        .74888632,     1.38132939,     1.51574883 },\n')
        file.write('\tatom {H,       2.13830549,      .01009435,     -.41812902 },\n')
        file.write('\tatom {H,      -2.13830549,     -.01009435,     -.41812902 },\n')
        file.write('\tatom {H,        .01009435,    -2.13830549,      .41812902 },\n')
        file.write('\tatom {H,       -.01009435,     2.13830549,      .41812902 },\n')

#---------------
#Octamer *** D2d
#---------------
def print_w8d2d(file):
        file.write('\tatom {O,      -1.46966769,     1.46966769,     1.34326600 },\n')
        file.write('\tatom {O,       1.46966769,    -1.46966769,     1.34326600 },\n')
        file.write('\tatom {O,       1.46966769,     1.46966769,    -1.34326600 },\n')
        file.write('\tatom {O,      -1.46966769,    -1.46966769,    -1.34326600 },\n')
        file.write('\tatom {O,      -1.36565412,     1.36565412,    -1.32090835 },\n')
        file.write('\tatom {O,       1.36565412,    -1.36565412,    -1.32090835 },\n')
        file.write('\tatom {O,       1.36565412,     1.36565412,     1.32090835 },\n')
        file.write('\tatom {O,      -1.36565412,    -1.36565412,     1.32090835 },\n')
        file.write('\tatom {H,      -2.10464162,     2.10464162,     1.68605609 },\n')
        file.write('\tatom {H,       2.10464162,    -2.10464162,     1.68605609 },\n')
        file.write('\tatom {H,       2.10464162,     2.10464162,    -1.68605609 },\n')
        file.write('\tatom {H,      -2.10464162,    -2.10464162,    -1.68605609 },\n')
        file.write('\tatom {H,      -1.52398844,     1.52398844,     0.35383543 },\n')
        file.write('\tatom {H,       1.52398844,    -1.52398844,     0.35383543 },\n')
        file.write('\tatom {H,       1.52398844,     1.52398844,    -0.35383543 },\n')
        file.write('\tatom {H,      -1.52398844,    -1.52398844,    -0.35383543 },\n')
        file.write('\tatom {H,       1.51043211,     0.42340972,     1.51629003 },\n')
        file.write('\tatom {H,      -1.51043211,    -0.42340972,     1.51629003 },\n')
        file.write('\tatom {H,       0.42340972,     -1.51043211,    -1.51629003 },\n')
        file.write('\tatom {H,      -0.42340972,      1.51043211,    -1.51629003 },\n')
        file.write('\tatom {H,      -1.51043211,     0.42340972,     -1.51629003 },\n')
        file.write('\tatom {H,       1.51043211,    -0.42340972,     -1.51629003 },\n')
        file.write('\tatom {H,      -0.42340972,     -1.51043211,     1.51629003 },\n')
        file.write('\tatom {H,       0.42340972,      1.51043211,     1.51629003 },\n')

#-------------
#Nonamer (n=9)
#-------------
def print_w9(file):
        file.write('\tatom {O,      -0.14423567,    -3.30115048,     0.03928978 },\n')
        file.write('\tatom {H,      -0.32449295,    -3.99879230,    -0.59601201 },\n')
        file.write('\tatom {H,      -0.88532777,    -2.65077353,    -0.06170448 },\n')
        file.write('\tatom {O,       1.49264094,     0.37393128,    -1.75371713 },\n')
        file.write('\tatom {H,       1.64172129,     1.15033975,    -1.18630321 },\n')
        file.write('\tatom {H,       1.74950109,    -0.38438355,    -1.19944121 },\n')
        file.write('\tatom {O,      -2.01172471,    -1.40607776,    -0.18016347 },\n')
        file.write('\tatom {H,      -1.80580932,    -0.80898258,    -0.92073297 },\n')
        file.write('\tatom {H,      -1.96360403,    -0.83667527,     0.60810472 },\n')
        file.write('\tatom {O,       1.98006129,    -1.70338387,     0.11260098 },\n')
        file.write('\tatom {H,       1.26037502,    -2.38156679,     0.05360476 },\n')
        file.write('\tatom {H,       2.79676709,    -2.19376994,     0.24208099 },\n')
        file.write('\tatom {O,       1.38609229,     2.47288083,     0.14383518 },\n')
        file.write('\tatom {H,       0.40159688,     2.58065033,     0.06882204 },\n')
        file.write('\tatom {H,       1.75448436,     3.35910354,     0.19570425 },\n')
        file.write('\tatom {O,       1.14877099,     0.30157502,     1.95056315 },\n')
        file.write('\tatom {H,       1.48584111,    -0.43780643,     1.41385840 },\n')
        file.write('\tatom {H,       1.39709310,     1.09729015,     1.44893216 },\n')
        file.write('\tatom {O,      -1.14485510,     0.46396139,    -2.12809929 },\n')
        file.write('\tatom {H,      -1.37650220,     0.49988809,    -3.06029252 },\n')
        file.write('\tatom {H,      -0.15553827,     0.39121296,    -2.08870291 },\n')
        file.write('\tatom {O,      -1.51553094,     0.41505867,     1.93078837 },\n')
        file.write('\tatom {H,      -0.53309190,     0.32662137,     2.03998763 },\n')
        file.write('\tatom {H,      -1.88760438,     0.40212138,     2.81700243 },\n')
        file.write('\tatom {O,      -1.26689128,     2.40738706,    -0.06733177 },\n')
        file.write('\tatom {H,      -1.40034323,     1.84974182,    -0.85380574 },\n')
        file.write('\tatom {H,      -1.53577697,     1.83794512,     0.67494834 },\n')

#--------------
#Decamer (n=10)
#--------------
def print_w10(file):
        file.write('\tatom {O,      -1.55682959,     1.99913676,     1.22533588 },\n')
        file.write('\tatom {H,      -0.59298827,     2.17569825,     1.30499409 },\n')
        file.write('\tatom {H,      -1.99557150,     2.68355859,     1.73849182 },\n')
        file.write('\tatom {O,       2.32177282,    -0.76277855,    -1.42669411 },\n')
        file.write('\tatom {H,       1.59105553,    -1.43353953,    -1.36423833 },\n')
        file.write('\tatom {H,       3.00556104,    -1.16198054,    -1.97170813 },\n')
        file.write('\tatom {O,      -1.61325150,     1.37598702,    -1.60947581 },\n')
        file.write('\tatom {H,      -0.65665433,     1.53734850,    -1.76954163 },\n')
        file.write('\tatom {H,      -1.75324957,     1.73531947,    -0.71955514 },\n')
        file.write('\tatom {O,       1.15495708,     2.25580534,     1.16165925 },\n')
        file.write('\tatom {H,       1.56205957,     1.35383240,     1.29633057 },\n')
        file.write('\tatom {H,       1.70314455,     2.86626909,     1.66309307 },\n')
        file.write('\tatom {O,       2.20709492,    -0.14872772,     1.32313726 },\n')
        file.write('\tatom {H,       1.58553666,    -0.84077746,     1.61628226 },\n')
        file.write('\tatom {H,       2.42610789,    -0.39646359,     0.40641496 },\n')
        file.write('\tatom {O,       0.33228679,    -2.46089610,    -0.99370195 },\n')
        file.write('\tatom {H,       0.30884918,    -2.53777465,    -0.02476291 },\n')
        file.write('\tatom {H,      -0.54269598,    -2.09681688,    -1.22506306 },\n')
        file.write('\tatom {O,       1.09994277,     1.78719573,    -1.72521459 },\n')
        file.write('\tatom {H,       1.25026245,     2.11505418,    -0.82532285 },\n')
        file.write('\tatom {H,       1.57602755,     0.93864515,    -1.74674617 },\n')
        file.write('\tatom {O,       0.23664110,    -2.08073213,     1.83761839 },\n')
        file.write('\tatom {H,       0.16506577,    -2.69854162,     2.57058807 },\n')
        file.write('\tatom {H,      -0.63561742,    -1.60693505,     1.78751007 },\n')
        file.write('\tatom {O,      -2.04501919,    -0.79447205,     1.43251978 },\n')
        file.write('\tatom {H,      -1.94086906,     0.17294968,     1.45336493 },\n')
        file.write('\tatom {H,      -2.25772766,    -0.99361260,     0.50281358 },\n')
        file.write('\tatom {O,      -2.14305333,    -1.18847857,    -1.36396916 },\n')
        file.write('\tatom {H,      -2.85215622,    -1.44851554,    -1.95857066 },\n')
        file.write('\tatom {H,      -1.95986968,    -0.22568719,    -1.55342417 },\n')

#----------------------------
#Endecamer (n=11), 434 Isomer
#----------------------------
def print_w11i434(file):
        file.write('\tatom {O,      -2.08119667,    -2.26673485,    -0.52122025 },\n')
        file.write('\tatom {H,      -2.87105167,    -2.78737932,    -0.69063304 },\n')
        file.write('\tatom {H,      -2.37048203,    -1.48052425,     0.00808991 },\n')
        file.write('\tatom {O,       0.02632908,     2.46420106,     1.43136415 },\n')
        file.write('\tatom {H,      -0.79872021,     2.51272310,     0.91403477 },\n')
        file.write('\tatom {H,       0.03392860,     1.56479884,     1.79448727 },\n')
        file.write('\tatom {O,      -0.10639962,    -1.18952211,    -2.30993496 },\n')
        file.write('\tatom {H,      -0.83122588,    -1.60450407,    -1.81428466 },\n')
        file.write('\tatom {H,       0.70146823,    -1.55647816,    -1.91492397 },\n')
        file.write('\tatom {O,      -2.53660296,    -0.13426118,     1.00652753 },\n')
        file.write('\tatom {H,      -1.76448175,    -0.10778780,     1.59108568 },\n')
        file.write('\tatom {H,      -2.48980443,     0.70013958,     0.50025834 },\n')
        file.write('\tatom {O,       0.15122048,    -2.65188991,     1.10644184 },\n')
        file.write('\tatom {H,      -0.65274681,    -2.72021834,     0.55885102 },\n')
        file.write('\tatom {H,       0.88417011,    -2.67183587,     0.46397298 },\n')
        file.write('\tatom {O,       2.13888494,    -2.13440481,    -0.78805319 },\n')
        file.write('\tatom {H,       2.93049477,    -2.60943049,    -1.05525823 },\n')
        file.write('\tatom {H,       2.44486586,    -1.33305502,    -0.29341074 },\n')
        file.write('\tatom {O,       2.64879913,     0.01324964,     0.70328241 },\n')
        file.write('\tatom {H,       2.54120429,     0.87044707,     0.25037000 },\n')
        file.write('\tatom {H,       1.93995918,     0.00174018,     1.36408007 },\n')
        file.write('\tatom {O,       0.14754784,    -0.31377914,     2.31635550 },\n')
        file.write('\tatom {H,       0.20756983,    -0.48066858,     3.26302056 },\n')
        file.write('\tatom {H,       0.15063221,    -1.21915761,     1.88819098 },\n')
        file.write('\tatom {O,       1.91413653,     2.45179984,    -0.46204184 },\n')
        file.write('\tatom {H,       2.44614529,     3.25118653,    -0.50821174 },\n')
        file.write('\tatom {H,       1.25730486,     2.59531756,     0.26467692 },\n')
        file.write('\tatom {O,      -0.24381434,     1.54060642,    -2.15574462 },\n')
        file.write('\tatom {H,       0.59881902,     1.83276745,    -1.77386015 },\n')
        file.write('\tatom {H,      -0.16451956,     0.56552049,    -2.25620710 },\n')
        file.write('\tatom {O,      -2.06702886,     2.20623002,    -0.40395822 },\n')
        file.write('\tatom {H,      -2.70789898,     2.81776225,    -0.77656938 },\n')
        file.write('\tatom {H,      -1.43251084,     1.96924165,    -1.14177635 },\n')

#-----------------------------
#Endecamer (n=11), 4412 Isomer
#-----------------------------
def print_w11i4412(file):
        file.write('\tatom {O,       2.51766192,     0.53321759,    -1.03874478 },\n')
        file.write('\tatom {H,       1.86897322,    -0.14656265,    -1.30684503 },\n')
        file.write('\tatom {H,       2.10586438,     1.37269025,    -1.30696563 },\n')
        file.write('\tatom {O,       0.09186913,    -3.91493968,    -1.43866648 },\n')
        file.write('\tatom {H,      -0.63507120,    -4.36739448,    -1.87482259 },\n')
        file.write('\tatom {H,      -0.09209872,    -3.99592562,    -0.48063299 },\n')
        file.write('\tatom {O,       0.32703371,    -1.16364690,    -1.31684672 },\n')
        file.write('\tatom {H,       0.13127551,    -1.13520548,    -0.35997468 },\n')
        file.write('\tatom {H,       0.26100450,    -2.11400425,    -1.54213322 },\n')
        file.write('\tatom {O,      -3.14387363,     1.26147659,    -0.42032986 },\n')
        file.write('\tatom {H,      -3.86548867,     0.69632883,    -0.70791922 },\n')
        file.write('\tatom {H,      -2.44492123,     1.18076397,    -1.12217955 },\n')
        file.write('\tatom {O,       0.47853440,     2.65740808,     1.32203064 },\n')
        file.write('\tatom {H,       1.16509807,     2.02396937,     1.59193637 },\n')
        file.write('\tatom {H,      -0.35810118,     2.21752307,     1.55341863 },\n')
        file.write('\tatom {O,      -0.38383453,    -3.73443912,     1.27525999 },\n')
        file.write('\tatom {H,      -0.24715696,    -2.78828153,     1.48248464 },\n')
        file.write('\tatom {H,       0.10371081,    -4.21710263,     1.94780289 },\n')
        file.write('\tatom {O,       0.87004108,     2.83536075,    -1.32288658 },\n')
        file.write('\tatom {H,       0.68996872,     2.87849856,    -0.35019650 },\n')
        file.write('\tatom {H,       1.02267666,     3.74028357,    -1.60867794 },\n')
        file.write('\tatom {O,       2.30679745,     0.49649996,     1.58743619 },\n')
        file.write('\tatom {H,       3.14934829,     0.37991303,     2.03505313 },\n')
        file.write('\tatom {H,       2.50246697,     0.49675828,     0.60818176 },\n')
        file.write('\tatom {O,      -1.16215513,     1.03600785,    -2.17353723 },\n')
        file.write('\tatom {H,      -0.50300472,     1.73372032,    -2.01577333 },\n')
        file.write('\tatom {H,      -0.67893807,     0.20527170,    -2.00103239 },\n')
        file.write('\tatom {O,      -1.82487473,     1.05756029,     1.85950069 },\n')
        file.write('\tatom {H,      -2.39730527,     1.23843669,     2.61044765 },\n')
        file.write('\tatom {H,      -2.40369356,     1.10993284,     1.05336169 },\n')
        file.write('\tatom {O,      -0.01673943,    -1.01280507,     1.47458520 },\n')
        file.write('\tatom {H,      -0.70957776,    -0.36504575,     1.70952012 },\n')
        file.write('\tatom {H,       0.83050856,    -0.56712969,     1.67070259 },\n')

#----------------------------
#Endecamer (n=11), 443 Isomer
#----------------------------
def print_w11i443(file):
        file.write('\tatom {O,       1.73475650,    -0.85921782,     0.23574306 },\n')
        file.write('\tatom {H,       1.99137662,    -1.80301680,     0.20404462 },\n')
        file.write('\tatom {H,       1.09679422,    -0.75299981,    -0.49721552 },\n')
        file.write('\tatom {O,      -1.27206733,     2.80496529,    -0.28891370 },\n')
        file.write('\tatom {H,      -0.60578303,     2.73702447,    -0.99559039 },\n')
        file.write('\tatom {H,      -1.85281734,     2.03754617,    -0.42166837 },\n')
        file.write('\tatom {O,       1.80695587,    -3.59833500,     0.10205169 },\n')
        file.write('\tatom {H,       0.90799062,    -3.57655532,    -0.29039582 },\n')
        file.write('\tatom {H,       2.30634942,    -4.22659696,    -0.42572346 },\n')
        file.write('\tatom {O,      -0.12145988,    -0.34334066,    -1.82442778 },\n')
        file.write('\tatom {H,      -1.01224699,    -0.07152574,    -1.53856364 },\n')
        file.write('\tatom {H,       0.28597604,     0.48223462,    -2.14348423 },\n')
        file.write('\tatom {O,      -0.68915241,    -3.05982185,    -0.92595481 },\n')
        file.write('\tatom {H,      -0.48761997,    -2.30734376,    -1.50128800 },\n')
        file.write('\tatom {H,      -1.21188699,    -2.66470042,    -0.20777354 },\n')
        file.write('\tatom {O,      -2.09346332,    -1.53869676,     1.12610210 },\n')
        file.write('\tatom {H,      -2.65480582,    -1.94698273,     1.79161381 },\n')
        file.write('\tatom {H,      -1.35671709,    -1.08133288,     1.63037003 },\n')
        file.write('\tatom {O,      -0.07309071,    -0.34388533,     2.26037947 },\n')
        file.write('\tatom {H,      -0.05911794,     0.62899126,     2.29089374 },\n')
        file.write('\tatom {H,       0.65655267,    -0.57380442,     1.64756926 },\n')
        file.write('\tatom {O,      -2.63803429,     0.33061937,    -0.73147324 },\n')
        file.write('\tatom {H,      -2.61897591,    -0.34347822,    -0.01382400 },\n')
        file.write('\tatom {H,      -3.46549831,     0.19948696,    -1.20336761 },\n')
        file.write('\tatom {O,       0.18483579,     2.45864040,     1.92403542 },\n')
        file.write('\tatom {H,       0.06120028,     3.16461555,     2.56459630 },\n')
        file.write('\tatom {H,      -0.41609360,     2.66417962,     1.16372425 },\n')
        file.write('\tatom {O,       2.38148885,     1.84471789,     0.19406847 },\n')
        file.write('\tatom {H,       1.79701667,     2.13193373,     0.91636607 },\n')
        file.write('\tatom {H,       2.41047829,     0.87440971,     0.28367310 },\n')
        file.write('\tatom {O,       0.93495023,     2.24386326,    -1.99438054 },\n')
        file.write('\tatom {H,       1.39152819,     2.77646464,    -2.65162264 },\n')
        file.write('\tatom {H,       1.56204030,     2.14910646,    -1.22690927 },\n')

#----------------------------
#Endecamer (n=11), 515 Isomer
#----------------------------
def print_w11i515(file):
        file.write('\tatom {O,      -2.05673439,    -2.24219020,    -0.59070364 },\n')
        file.write('\tatom {H,      -2.85960922,    -2.71216775,    -0.83194231 },\n')
        file.write('\tatom {H,      -2.31170553,    -1.28779385,    -0.48591844 },\n')
        file.write('\tatom {O,      -0.98862801,     1.95925008,    -1.83773516 },\n')
        file.write('\tatom {H,      -0.19283865,     1.37440617,    -2.01112532 },\n')
        file.write('\tatom {H,      -1.29755299,     2.23666864,    -2.70520182 },\n')
        file.write('\tatom {O,       2.66280215,     0.39906851,     0.20966910 },\n')
        file.write('\tatom {H,       2.08355904,     0.96354359,     0.80225504 },\n')
        file.write('\tatom {H,       3.54563537,     0.77481870,     0.27490790 },\n')
        file.write('\tatom {O,       1.06868130,     1.83557079,     1.69995394 },\n')
        file.write('\tatom {H,       0.67959226,     2.57153073,     1.18638819 },\n')
        file.write('\tatom {H,       0.30513953,     1.31840872,     2.01606330 },\n')
        file.write('\tatom {O,      -2.53128977,     0.33175948,    -0.12780056 },\n')
        file.write('\tatom {H,      -2.13323649,     0.47156951,     0.74880817 },\n')
        file.write('\tatom {H,      -2.05400844,     0.93018332,    -0.73176080 },\n')
        file.write('\tatom {O,       1.08781287,     0.41236202,    -2.19211365 },\n')
        file.write('\tatom {H,       0.84687752,    -0.54078875,    -2.18986670 },\n')
        file.write('\tatom {H,       1.72278337,     0.49296329,    -1.46078319 },\n')
        file.write('\tatom {O,      -1.15112537,     0.25247267,     2.36996011 },\n')
        file.write('\tatom {H,      -1.55537396,     0.28585363,     3.24176955 },\n')
        file.write('\tatom {H,      -0.89254563,    -0.69703881,     2.22643531 },\n')
        file.write('\tatom {O,      -0.49712938,    -2.24331355,     1.75305582 },\n')
        file.write('\tatom {H,      -1.06939703,    -2.43283192,     0.98789289 },\n')
        file.write('\tatom {H,       0.40945281,    -2.29856980,     1.40271776 },\n')
        file.write('\tatom {O,       2.04540085,    -2.23631883,     0.50229127 },\n')
        file.write('\tatom {H,       2.37809812,    -1.31209245,     0.44946491 },\n')
        file.write('\tatom {H,       2.78652001,    -2.76976241,     0.80287332 },\n')
        file.write('\tatom {O,      -0.06400653,     3.75127132,     0.05294777 },\n')
        file.write('\tatom {H,      -0.45593357,     3.21878933,    -0.66844882 },\n')
        file.write('\tatom {H,      -0.76376844,     4.33868360,     0.35046421 },\n')
        file.write('\tatom {O,       0.45431479,    -2.24545424,    -1.91816312 },\n')
        file.write('\tatom {H,      -0.44734756,    -2.32049949,    -1.56054149 },\n')
        file.write('\tatom {H,       1.02921350,    -2.45754244,    -1.16678636 },\n')

#----------------------------
#Endecamer (n=11), 551 Isomer
#----------------------------
def print_w11i551(file):
        file.write('\tatom {O,      -0.44679161,    -3.11807829,     0.07512616 },\n')
        file.write('\tatom {H,      -0.47083707,    -4.07016462,     0.20484203 },\n')
        file.write('\tatom {H,       0.42313859,    -2.80647073,     0.44156921 },\n')
        file.write('\tatom {O,      -2.35251345,     0.21241407,    -1.60292564 },\n')
        file.write('\tatom {H,      -3.05945992,     0.42843604,    -2.21751584 },\n')
        file.write('\tatom {H,      -2.11917220,     1.06597654,    -1.14137673 },\n')
        file.write('\tatom {O,       1.31710665,     0.30426889,     2.33990874 },\n')
        file.write('\tatom {H,       0.35015548,     0.47690198,     2.40278925 },\n')
        file.write('\tatom {H,       1.67238486,     0.46144257,     3.21951216 },\n')
        file.write('\tatom {O,      -1.73684436,     2.32662913,    -0.16337063 },\n')
        file.write('\tatom {H,      -0.92055454,     2.80785030,    -0.41888592 },\n')
        file.write('\tatom {H,      -1.56262439,     1.96862966,     0.72107433 },\n')
        file.write('\tatom {O,      -2.38411323,    -1.23726570,     0.79868253 },\n')
        file.write('\tatom {H,      -2.54009043,    -0.83325760,    -0.07504919 },\n')
        file.write('\tatom {H,      -1.77228445,    -1.97564874,     0.62010912 },\n')
        file.write('\tatom {O,      -0.17324707,    -1.45158813,    -2.22676968 },\n')
        file.write('\tatom {H,      -0.36520499,    -2.15007361,    -1.57874892 },\n')
        file.write('\tatom {H,      -0.90468026,    -0.81520501,    -2.12113096 },\n')
        file.write('\tatom {O,      -1.36748202,     0.71922094,     2.22797547 },\n')
        file.write('\tatom {H,      -1.76670368,    -0.05892347,     1.74309966 },\n')
        file.write('\tatom {H,      -1.93319318,     0.86376513,     2.99231898 },\n')
        file.write('\tatom {O,       2.36975031,     1.61090235,    -0.00285760 },\n')
        file.write('\tatom {H,       2.40195538,     0.85131693,    -0.61167306 },\n')
        file.write('\tatom {H,       2.06201153,     1.23292448,     0.83660922 },\n')
        file.write('\tatom {O,       0.62759029,     3.47102875,    -0.89433062 },\n')
        file.write('\tatom {H,       0.94894654,     4.34198164,    -0.64844645 },\n')
        file.write('\tatom {H,       1.31674156,     2.83691024,    -0.58655002 },\n')
        file.write('\tatom {O,       1.85407828,    -2.07329571,     0.87955296 },\n')
        file.write('\tatom {H,       2.20126219,    -1.67906179,     0.05906797 },\n')
        file.write('\tatom {H,       1.70832841,    -1.31284908,     1.46909879 },\n')
        file.write('\tatom {O,       2.29907574,    -0.74002506,    -1.56453742 },\n')
        file.write('\tatom {H,       2.89440767,    -0.90673150,    -2.30064806 },\n')
        file.write('\tatom {H,       1.38566882,    -0.94096379,    -1.89934988 },\n')

#----------------
#Dodecamer (n=12)
#----------------
def print_w12(file):
        file.write('\tatom {O,       1.79799517,    -2.87189360,    -0.91374020 },\n')
        file.write('\tatom {O,       0.96730604,    -2.75911220,     1.62798799 },\n')
        file.write('\tatom {O,       1.65380168,    -0.07006642,    -1.01974524 },\n')
        file.write('\tatom {O,       1.02235809,     0.07175530,     1.65572815 },\n')
        file.write('\tatom {O,      -1.02223258,     0.06714841,    -1.65231025 },\n')
        file.write('\tatom {O,      -1.65303657,    -0.06953734,     1.02328922 },\n')
        file.write('\tatom {O,      -1.79714075,    -2.87225082,     0.91489225 },\n')
        file.write('\tatom {O,      -0.96714604,    -2.76268933,    -1.62695366 },\n')
        file.write('\tatom {O,      -0.91046484,     2.86984708,    -1.80205865 },\n')
        file.write('\tatom {O,       1.62976535,     2.75963881,    -0.96492508 },\n')
        file.write('\tatom {O,       0.90962365,     2.87584732,     1.79706100 },\n')
        file.write('\tatom {O,      -1.63064745,     2.76057720,     0.96075175 },\n')
        file.write('\tatom {H,       1.58187452,    -2.90533857,     0.05372043 },\n')
        file.write('\tatom {H,       2.45880812,    -3.55319457,    -1.06640225 },\n')
        file.write('\tatom {H,      -1.58013630,    -2.90956053,    -0.05228132 },\n')
        file.write('\tatom {H,      -2.45728026,    -3.55363054,     1.07010099 },\n')
        file.write('\tatom {H,       0.05632428,     2.90394112,    -1.58314254 },\n')
        file.write('\tatom {H,      -1.06231290,     3.55393270,    -2.46019459 },\n')
        file.write('\tatom {H,      -1.56680088,     2.89107809,    -0.00131897 },\n')
        file.write('\tatom {H,      -1.92210192,     1.83983329,     1.06475175 },\n')
        file.write('\tatom {H,       1.34757079,     0.06744042,     0.72858318 },\n')
        file.write('\tatom {H,       1.14627218,     0.98941003,     1.95482520 },\n')
        file.write('\tatom {H,      -1.14676057,     0.98295160,    -1.95675717 },\n')
        file.write('\tatom {H,      -1.34650335,     0.06810117,    -0.72482129 },\n')
        file.write('\tatom {H,       0.72810518,    -0.06186014,    -1.34872142 },\n')
        file.write('\tatom {H,       1.95057642,    -0.98833069,    -1.14558354 },\n')
        file.write('\tatom {H,      -0.72703573,    -0.06575415,     1.35156867 },\n')
        file.write('\tatom {H,      -1.95270073,    -0.98745311,     1.14464678 },\n')
        file.write('\tatom {H,       1.56681459,     2.89291882,    -0.00316599 },\n')
        file.write('\tatom {H,       1.92433921,     1.83958829,    -1.06611724 },\n')
        file.write('\tatom {H,      -0.00511757,    -2.89477284,    -1.56679971 },\n')
        file.write('\tatom {H,      -1.07087869,    -1.84139535,    -1.91693517 },\n')
        file.write('\tatom {H,      -0.05748186,     2.90789148,     1.57927484 },\n')
        file.write('\tatom {H,       1.06103881,     3.56065162,     2.45452965 },\n')
        file.write('\tatom {H,       0.00532585,    -2.89179177,     1.56768173 },\n')
        file.write('\tatom {H,       1.07022772,    -1.83898762,     1.92167783 },\n')

#----
#n=13
#----
def print_w13(file):
        file.write('\tatom {O,      -1.72139424,     0.02340552,    -0.51045640 },\n')
        file.write('\tatom {H,      -1.41945833,    -0.19918539,     0.39792084 },\n')
        file.write('\tatom {H,      -2.08410215,     0.92470087,    -0.43342046 },\n')
        file.write('\tatom {O,       0.79400268,    -0.08355426,    -1.61800002 },\n')
        file.write('\tatom {H,       0.85565631,    -0.95150633,    -2.05523841 },\n')
        file.write('\tatom {H,      -0.14478345,    -0.00666204,    -1.33941210 },\n')
        file.write('\tatom {O,       1.88539825,    -0.54493346,     0.86793990 },\n')
        file.write('\tatom {H,       2.21705660,     0.30661953,     1.20298967 },\n')
        file.write('\tatom {H,       1.59162060,    -0.34584233,    -0.04812200 },\n')
        file.write('\tatom {O,      -0.64782869,    -0.70695809,     1.91336684 },\n')
        file.write('\tatom {H,      -0.88546275,    -1.64565072,     2.00988548 },\n')
        file.write('\tatom {H,       0.29356130,    -0.71474515,     1.63126766 },\n')
        file.write('\tatom {O,      -2.22834883,     2.72190764,     0.03221480 },\n')
        file.write('\tatom {H,      -3.04149905,     3.21574821,     0.17116033 },\n')
        file.write('\tatom {H,      -1.68594256,     3.26002244,    -0.60000827 },\n')
        file.write('\tatom {O,       2.04408786,     2.18396164,     1.49754959 },\n')
        file.write('\tatom {H,       2.55607055,     2.75644150,     2.07583412 },\n')
        file.write('\tatom {H,       1.10896828,     2.23076729,     1.82358766 },\n')
        file.write('\tatom {O,      -1.05731510,    -3.42939005,     1.37368402 },\n')
        file.write('\tatom {H,      -1.46149517,    -3.24864692,     0.48556168 },\n')
        file.write('\tatom {H,      -1.55071838,    -4.16328069,     1.75065962 },\n')
        file.write('\tatom {O,       0.73767926,    -2.83126196,    -2.17334751 },\n')
        file.write('\tatom {H,       1.13682533,    -3.08129264,    -1.30009612 },\n')
        file.write('\tatom {H,       1.13848219,    -3.40938044,    -2.82862428 },\n')
        file.write('\tatom {O,      -0.52701249,     2.09999519,     2.24761959 },\n')
        file.write('\tatom {H,      -1.14290984,     2.39298709,     1.55267539 },\n')
        file.write('\tatom {H,      -0.73272120,     1.15964649,     2.37541234 },\n')
        file.write('\tatom {O,       1.66707873,     2.57920642,    -1.30440517 },\n')
        file.write('\tatom {H,       1.90731745,     2.52069656,    -0.36318855 },\n')
        file.write('\tatom {H,       1.48843837,     1.66087626,    -1.56929781 },\n')
        file.write('\tatom {O,      -1.89504769,    -2.73577319,    -1.06875216 },\n')
        file.write('\tatom {H,      -1.10057794,    -2.82795469,    -1.62235556 },\n')
        file.write('\tatom {H,      -2.06282681,    -1.77825357,    -1.03951486 },\n')
        file.write('\tatom {O,       1.59082367,    -3.30613578,     0.31610668 },\n')
        file.write('\tatom {H,       0.77253863,    -3.47637118,     0.81436194 },\n')
        file.write('\tatom {H,       1.92467277,    -2.46573318,     0.67066967 },\n')
        file.write('\tatom {O,      -0.55535266,     4.04413293,    -1.54810837 },\n')
        file.write('\tatom {H,      -0.69073489,     4.23058735,    -2.48075953 },\n')
        file.write('\tatom {H,       0.29356952,     3.53504382,    -1.50101232 },\n')

#----
#n=14
#----
def print_w14(file):
        file.write('\tatom {O,       0.16950902,    -3.62933548,    -1.48729544 },\n')
        file.write('\tatom {H,       0.98770719,    -3.06650603,    -1.47350004 },\n')
        file.write('\tatom {H,       0.36558718,    -4.36990691,    -2.06811647 },\n')
        file.write('\tatom {O,      -1.52323398,     3.36629878,     1.22298734 },\n')
        file.write('\tatom {H,      -2.14947133,     4.03669098,     1.51064704 },\n')
        file.write('\tatom {H,      -1.51379808,     3.40165005,     0.22855923 },\n')
        file.write('\tatom {O,      -1.38450391,     0.59271033,     1.38535936 },\n')
        file.write('\tatom {H,      -1.59520556,     1.53608251,     1.51638084 },\n')
        file.write('\tatom {H,      -0.41143176,     0.52234858,     1.52061238 },\n')
        file.write('\tatom {O,      -2.21575526,    -2.09500069,    -1.60759835 },\n')
        file.write('\tatom {H,      -1.43074012,    -2.66745000,    -1.67194669 },\n')
        file.write('\tatom {H,      -2.48611802,    -2.16671557,    -0.67923326 },\n')
        file.write('\tatom {O,       2.15060733,    -2.17256087,     1.68850765 },\n')
        file.write('\tatom {H,       2.69633884,    -2.61992730,     2.34129044 },\n')
        file.write('\tatom {H,       1.29846370,    -2.68196763,     1.64355580 },\n')
        file.write('\tatom {O,       1.33448057,     3.27996304,     1.33570608 },\n')
        file.write('\tatom {H,       0.38389554,     3.42353471,     1.48218741 },\n')
        file.write('\tatom {H,       1.48036085,     2.35283381,     1.59102534 },\n')
        file.write('\tatom {O,       1.58589874,     3.35889207,    -1.32735114 },\n')
        file.write('\tatom {H,       2.21639392,     4.01653613,    -1.63431500 },\n')
        file.write('\tatom {H,       1.58831112,     3.41125226,    -0.33696278 },\n')
        file.write('\tatom {O,       1.32875257,     0.45891643,     1.39808185 },\n')
        file.write('\tatom {H,       1.70543594,    -0.39526632,     1.68375482 },\n')
        file.write('\tatom {H,       1.43974701,     0.46154170,     0.42083419 },\n')
        file.write('\tatom {O,      -1.29975022,     0.46035814,    -1.41593042 },\n')
        file.write('\tatom {H,      -1.40711360,     0.48254384,    -0.44404161 },\n')
        file.write('\tatom {H,      -1.67541854,    -0.41580686,    -1.66369858 },\n')
        file.write('\tatom {O,      -2.47970188,    -1.87944259,     1.30541875 },\n')
        file.write('\tatom {H,      -2.20856342,    -0.94697656,     1.45198105 },\n')
        file.write('\tatom {H,      -3.21435381,    -2.03835724,     1.90502812 },\n')
        file.write('\tatom {O,       2.31621387,    -2.08571364,    -1.18509816 },\n')
        file.write('\tatom {H,       2.47470999,    -2.11418880,    -0.22679247 },\n')
        file.write('\tatom {H,       2.14511234,    -1.14607629,    -1.37705261 },\n')
        file.write('\tatom {O,      -0.13052795,    -3.47566330,     1.30871260 },\n')
        file.write('\tatom {H,      -0.09494258,    -3.70864151,     0.36353304 },\n')
        file.write('\tatom {H,      -0.95412877,    -2.96588919,     1.40500302 },\n')
        file.write('\tatom {O,      -1.26899342,     3.25761821,    -1.42008891 },\n')
        file.write('\tatom {H,      -0.32004927,     3.39833567,    -1.58010994 },\n')
        file.write('\tatom {H,      -1.42111317,     2.32652422,    -1.66237216 },\n')
        file.write('\tatom {O,       1.41628336,     0.55716143,    -1.34563941 },\n')
        file.write('\tatom {H,       0.44624959,     0.49805311,    -1.50659495 },\n')
        file.write('\tatom {H,       1.64976997,     1.48057920,    -1.54747866 },\n')

#----
#n=15
#----
def print_w15(file):
        file.write('\tatom {O,      -0.41037728,     3.06338557,    -2.19453935 },\n')
        file.write('\tatom {H,      -1.10225722,     3.15700229,    -1.50322402 },\n')
        file.write('\tatom {H,      -0.55868201,     3.78135241,    -2.81686194 },\n')
        file.write('\tatom {O,      -0.34214882,     0.20087415,    -2.29863851 },\n')
        file.write('\tatom {H,       0.52678420,     0.10051353,    -1.84576600 },\n')
        file.write('\tatom {H,      -0.36804153,     1.13006533,    -2.57601866 },\n')
        file.write('\tatom {O,      -2.23196288,     3.01297353,    -0.14410577 },\n')
        file.write('\tatom {H,      -2.92179851,     3.66294562,     0.01954583 },\n')
        file.write('\tatom {H,      -1.73818286,     2.92285986,     0.71848955 },\n')
        file.write('\tatom {O,      -2.36727601,    -2.73235161,    -0.30448997 },\n')
        file.write('\tatom {H,      -2.67970705,    -1.81681475,    -0.35802889 },\n')
        file.write('\tatom {H,      -1.73980002,    -2.80584683,    -1.05791736 },\n')
        file.write('\tatom {O,       1.60775457,    -0.06745560,     1.64608103 },\n')
        file.write('\tatom {H,       0.63325622,    -0.07453825,     1.78914481 },\n')
        file.write('\tatom {H,       1.88844716,     0.82956238,     1.89432294 },\n')
        file.write('\tatom {O,      -2.30250596,     0.14897737,    -0.40481292 },\n')
        file.write('\tatom {H,      -2.58514101,     1.07692660,    -0.37282923 },\n')
        file.write('\tatom {H,      -1.60883631,     0.13892784,    -1.10403419 },\n')
        file.write('\tatom {O,      -1.14781983,    -2.99211225,     2.01614355 },\n')
        file.write('\tatom {H,      -1.63218518,    -2.97754098,     1.14324747 },\n')
        file.write('\tatom {H,      -1.57112536,    -3.67596952,     2.54301254 },\n')
        file.write('\tatom {O,       2.13161682,     2.66193894,    -0.94063605 },\n')
        file.write('\tatom {H,       1.30281644,     2.87721472,    -1.40185307 },\n')
        file.write('\tatom {H,       2.30155821,     1.73012958,    -1.16100356 },\n')
        file.write('\tatom {O,       2.03863122,    -0.14910922,    -1.03750931 },\n')
        file.write('\tatom {H,       2.29027066,    -1.06413710,    -1.25777871 },\n')
        file.write('\tatom {H,       1.89247851,    -0.16323798,    -0.06343480 },\n')
        file.write('\tatom {O,      -1.07959061,    -0.19223930,     2.00451613 },\n')
        file.write('\tatom {H,      -1.53139246,    -0.12237038,     1.13212592 },\n')
        file.write('\tatom {H,      -1.21282358,    -1.11848311,     2.27583104 },\n')
        file.write('\tatom {O,      -0.54129318,    -2.69118030,    -2.36237717 },\n')
        file.write('\tatom {H,      -0.53101580,    -1.76517125,    -2.64617762 },\n')
        file.write('\tatom {H,       0.36452643,    -2.85595028,    -2.04808200 },\n')
        file.write('\tatom {O,       1.60493380,    -2.91090837,     1.40237411 },\n')
        file.write('\tatom {H,       1.80909034,    -2.00751362,     1.69164607 },\n')
        file.write('\tatom {H,       0.67031170,    -3.03851425,     1.65171826 },\n')
        file.write('\tatom {O,       1.87438878,     2.74300689,     1.71123562 },\n')
        file.write('\tatom {H,       2.48187829,     3.37972572,     2.09828615 },\n')
        file.write('\tatom {H,       2.01080637,     2.79193943,     0.72916891 },\n')
        file.write('\tatom {O,      -0.91062230,     2.61943091,     2.10670728 },\n')
        file.write('\tatom {H,      -1.02038252,     1.68324940,     2.34467938 },\n')
        file.write('\tatom {H,       0.05362613,     2.74889220,     2.03849853 },\n')
        file.write('\tatom {O,       2.07248122,    -2.94084258,    -1.22138117 },\n')
        file.write('\tatom {H,       1.91566855,    -3.02563145,    -0.24488011 },\n')
        file.write('\tatom {H,       2.71120402,    -3.62293405,    -1.44731277 },\n')

#----
#n=16
#----
def print_w16(file):
        file.write('\tatom {O,       1.41406651,     1.47898306,     1.34080339 },\n')
        file.write('\tatom {H,       1.49686076,     1.45044122,     0.36223864 },\n')
        file.write('\tatom {H,       1.62064251,     2.40207704,     1.57178605 },\n')
        file.write('\tatom {O,      -1.41406651,    -1.47898306,     1.34080339 },\n')
        file.write('\tatom {H,      -1.62064251,    -2.40207704,     1.57178605 },\n')
        file.write('\tatom {H,      -1.49686076,    -1.45044122,     0.36223864 },\n')
        file.write('\tatom {O,       1.39000816,    -4.15918450,     1.27951492 },\n')
        file.write('\tatom {H,       0.45245028,    -4.28804192,     1.50630410 },\n')
        file.write('\tatom {H,       1.57669938,    -3.23997897,     1.53183841 },\n')
        file.write('\tatom {O,       1.33400994,    -1.32197720,     1.41420070 },\n')
        file.write('\tatom {H,       1.59995522,    -0.42479230,     1.67545887 },\n')
        file.write('\tatom {H,       0.35477253,    -1.32600182,     1.49428525 },\n')
        file.write('\tatom {O,      -1.33400994,    -1.32197720,    -1.41420070 },\n')
        file.write('\tatom {H,      -1.59995522,    -0.42479230,    -1.67545887 },\n')
        file.write('\tatom {H,      -0.35477253,    -1.32600182,    -1.49428525 },\n')
        file.write('\tatom {O,       1.39000816,     4.15918450,    -1.27951492 },\n')
        file.write('\tatom {H,       0.45245028,     4.28804192,    -1.50630410 },\n')
        file.write('\tatom {H,       1.57669938,     3.23997897,    -1.53183841 },\n')
        file.write('\tatom {O,      -1.45801073,     4.28844406,    -1.38716611 },\n')
        file.write('\tatom {H,      -1.52043672,     4.32892728,    -0.39770335 },\n')
        file.write('\tatom {H,      -2.05158507,     4.96664049,    -1.72209901 },\n')
        file.write('\tatom {O,       1.45801073,    -4.28844406,    -1.38716611 },\n')
        file.write('\tatom {H,       2.05158507,    -4.96664049,    -1.72209901 },\n')
        file.write('\tatom {H,       1.52043672,    -4.32892728,    -0.39770335 },\n')
        file.write('\tatom {O,      -1.45801073,    -4.28844406,     1.38716611 },\n')
        file.write('\tatom {H,      -1.52043672,    -4.32892728,     0.39770335 },\n')
        file.write('\tatom {H,      -2.05158507,    -4.96664049,     1.72209901 },\n')
        file.write('\tatom {O,      -1.39000816,     4.15918450,     1.27951492 },\n')
        file.write('\tatom {H,      -0.45245028,     4.28804192,     1.50630410 },\n')
        file.write('\tatom {H,      -1.57669938,     3.23997897,     1.53183841 },\n')
        file.write('\tatom {O,       1.41406651,    -1.47898306,    -1.34080339 },\n')
        file.write('\tatom {H,       1.49686076,    -1.45044122,    -0.36223864 },\n')
        file.write('\tatom {H,       1.62064251,    -2.40207704,    -1.57178605 },\n')
        file.write('\tatom {O,      -1.41406651,     1.47898306,    -1.34080339 },\n')
        file.write('\tatom {H,      -1.62064251,     2.40207704,    -1.57178605 },\n')
        file.write('\tatom {H,      -1.49686076,     1.45044122,    -0.36223864 },\n')
        file.write('\tatom {O,       1.45801073,     4.28844406,     1.38716611 },\n')
        file.write('\tatom {H,       1.52043672,     4.32892728,     0.39770335 },\n')
        file.write('\tatom {H,       2.05158507,     4.96664049,     1.72209901 },\n')
        file.write('\tatom {O,      -1.39000816,    -4.15918450,    -1.27951492 },\n')
        file.write('\tatom {H,      -0.45245028,    -4.28804192,    -1.50630410 },\n')
        file.write('\tatom {H,      -1.57669938,    -3.23997897,    -1.53183841 },\n')
        file.write('\tatom {O,       1.33400994,     1.32197720,    -1.41420070 },\n')
        file.write('\tatom {H,       1.59995522,     0.42479230,    -1.67545887 },\n')
        file.write('\tatom {H,       0.35477253,     1.32600182,    -1.49428525 },\n')
        file.write('\tatom {O,      -1.33400994,     1.32197720,     1.41420070 },\n')
        file.write('\tatom {H,      -0.35477253,     1.32600182,     1.49428525 },\n')
        file.write('\tatom {H,      -1.59995522,     0.42479230,     1.67545887 },\n')

#---------------
#n=17 (Interior)
#---------------
def print_w17int(file):
        file.write('\tatom {O,      -0.01493103,    -0.11597399,     0.08504794 },\n')
        file.write('\tatom {H,      -0.54830827,    -0.79672051,     0.54924004 },\n')
        file.write('\tatom {H,       0.26142249,     0.50039437,     0.79799914 },\n')
        file.write('\tatom {O,      -1.40600079,    -2.02486637,     1.51449118 },\n')
        file.write('\tatom {H,      -1.97744278,    -2.38235975,     0.80783724 },\n')
        file.write('\tatom {H,      -0.70270740,    -2.69031204,     1.63619275 },\n')
        file.write('\tatom {O,       0.69995502,     1.48523512,     2.19778076 },\n')
        file.write('\tatom {H,       0.72668055,     2.39089850,     1.83196509 },\n')
        file.write('\tatom {H,       1.62972317,     1.18983224,     2.22697611 },\n')
        file.write('\tatom {O,       1.71882695,    -1.36674740,    -1.60938263 },\n')
        file.write('\tatom {H,       1.92559761,    -0.71100080,    -2.29699013 },\n')
        file.write('\tatom {H,       1.14742176,    -0.86778248,    -0.98574738 },\n')
        file.write('\tatom {O,      -0.82892133,     1.17597634,    -2.17815471 },\n')
        file.write('\tatom {H,      -0.53754194,     0.70230668,    -1.36963306 },\n')
        file.write('\tatom {H,      -0.02586849,     1.20790698,    -2.72499002 },\n')
        file.write('\tatom {O,      -2.62491952,    -2.63028076,    -0.89040553 },\n')
        file.write('\tatom {H,      -3.36659624,    -3.18288446,    -1.15368648 },\n')
        file.write('\tatom {H,      -2.87552044,    -1.70311641,    -1.15589515 },\n')
        file.write('\tatom {O,       3.22568486,     0.51580834,     1.60184690 },\n')
        file.write('\tatom {H,       3.15887363,    -0.44655664,     1.35468137 },\n')
        file.write('\tatom {H,       4.07147791,     0.60462248,     2.05102255 },\n')
        file.write('\tatom {O,       0.70024553,     3.77012031,     0.65875677 },\n')
        file.write('\tatom {H,      -0.17945986,     3.66970044,     0.19378959 },\n')
        file.write('\tatom {H,       0.79432527,     4.70654786,     0.85464147 },\n')
        file.write('\tatom {O,      -3.27899902,     1.54471635,     0.80788480 },\n')
        file.write('\tatom {H,      -2.78624126,     1.14871181,     1.57540152 },\n')
        file.write('\tatom {H,      -4.12274660,     1.83521150,     1.16718828 },\n')
        file.write('\tatom {O,      -1.56776961,     3.32426908,    -0.57758859 },\n')
        file.write('\tatom {H,      -2.20888987,     2.82483943,    -0.03976389 },\n')
        file.write('\tatom {H,      -1.33373669,     2.69714016,    -1.29006638 },\n')
        file.write('\tatom {O,       2.63519585,     2.18068693,    -0.67386812 },\n')
        file.write('\tatom {H,       2.92050546,     1.60093117,     0.05353762 },\n')
        file.write('\tatom {H,       2.01063301,     2.80736955,    -0.26724530 },\n')
        file.write('\tatom {O,      -3.22522739,    -0.12727675,    -1.49339530 },\n')
        file.write('\tatom {H,      -3.31981827,     0.42898292,    -0.69813308 },\n')
        file.write('\tatom {H,      -2.51643255,     0.30332052,    -2.00099814 },\n')
        file.write('\tatom {O,       0.79609848,    -3.71439238,     1.25117393 },\n')
        file.write('\tatom {H,       0.54477356,    -3.77685417,     0.28988842 },\n')
        file.write('\tatom {H,       0.93625080,    -4.61883181,     1.54705505 },\n')
        file.write('\tatom {O,       1.89827284,     1.08163047,    -2.99757387 },\n')
        file.write('\tatom {H,       2.22210990,     1.53460165,    -2.17874904 },\n')
        file.write('\tatom {H,       2.42264308,     1.43810302,    -3.72002788 },\n')
        file.write('\tatom {O,      -1.89000594,     0.44196341,     2.79825366 },\n')
        file.write('\tatom {H,      -0.98912297,     0.80774296,     2.80111040 },\n')
        file.write('\tatom {H,      -1.77219591,    -0.48917214,     2.54168817 },\n')
        file.write('\tatom {O,       0.04909521,    -3.57372894,    -1.29036379 },\n')
        file.write('\tatom {H,       0.60452184,    -2.85690908,    -1.64983740 },\n')
        file.write('\tatom {H,      -0.86368532,    -3.23847512,    -1.32330854 },\n')
        file.write('\tatom {O,       3.05559597,    -1.98916361,     0.75928244 },\n')
        file.write('\tatom {H,       2.36653504,    -2.59144463,     1.08898534 },\n')
        file.write('\tatom {H,       2.80846963,    -1.85697748,    -0.17499773 },\n')

#--------------
#n=17 (Surface)
#--------------
def print_w17surf(file):
        file.write('\tatom {O,       0.23692669,    -4.65683721,     0.48774215 },\n')
        file.write('\tatom {H,      -0.51925947,    -4.31137465,     1.03257353 },\n')
        file.write('\tatom {H,       0.41856682,    -5.54767870,     0.79964933 },\n')
        file.write('\tatom {O,      -2.08586139,    -0.05117740,     0.04583617 },\n')
        file.write('\tatom {H,      -1.50756298,     0.28226837,    -0.67576496 },\n')
        file.write('\tatom {H,      -2.50701356,    -0.85944526,    -0.30189210 },\n')
        file.write('\tatom {O,       3.57542689,     0.17848797,    -1.39307975 },\n')
        file.write('\tatom {H,       4.46764291,     0.24313009,    -1.74576954 },\n')
        file.write('\tatom {H,       3.67350147,    -0.03196931,    -0.42827831 },\n')
        file.write('\tatom {O,       1.54422957,    -2.21962678,     0.54684888 },\n')
        file.write('\tatom {H,       1.29549099,    -3.16244212,     0.56351294 },\n')
        file.write('\tatom {H,       1.37067696,    -1.91517279,    -0.36731664 },\n')
        file.write('\tatom {O,       1.16595877,    -1.22238147,    -2.02560843 },\n')
        file.write('\tatom {H,       2.05251088,    -0.82228813,    -2.06847549 },\n')
        file.write('\tatom {H,       0.55256907,    -0.47502704,    -2.14975084 },\n')
        file.write('\tatom {O,      -0.57175754,     3.55391445,     2.10626722 },\n')
        file.write('\tatom {H,      -1.39115075,     3.18839567,     1.68000593 },\n')
        file.write('\tatom {H,      -0.87411109,     4.03719665,     2.88085344 },\n')
        file.write('\tatom {O,      -1.76131856,    -3.43767851,     1.74722883 },\n')
        file.write('\tatom {H,      -2.32962276,    -3.17202142,     1.00434061 },\n')
        file.write('\tatom {H,      -1.40135001,    -2.59813718,     2.08528286 },\n')
        file.write('\tatom {O,      -0.63093208,    -3.48491822,    -1.94302346 },\n')
        file.write('\tatom {H,      -0.23829063,    -4.03664137,    -1.24468989 },\n')
        file.write('\tatom {H,       0.04495724,    -2.82066258,    -2.15250417 },\n')
        file.write('\tatom {O,      -0.45520628,     1.05871738,    -1.83625961 },\n')
        file.write('\tatom {H,       0.30663738,     1.47711374,    -1.36797287 },\n')
        file.write('\tatom {H,      -0.97787375,     1.81828666,    -2.14816799 },\n')
        file.write('\tatom {O,       0.29947130,     4.50820655,    -0.44394424 },\n')
        file.write('\tatom {H,       0.06150883,     4.39973198,     0.49330177 },\n')
        file.write('\tatom {H,       0.98230459,     3.82762475,    -0.57671799 },\n')
        file.write('\tatom {O,      -2.86315640,    -2.59367438,    -0.76458985 },\n')
        file.write('\tatom {H,      -2.08742294,    -2.92276141,    -1.28622298 },\n')
        file.write('\tatom {H,      -3.64710413,    -2.87417039,    -1.24542095 },\n')
        file.write('\tatom {O,       3.47461432,    -0.34625855,     1.22144547 },\n')
        file.write('\tatom {H,       2.94262697,     0.30871211,     1.69912297 },\n')
        file.write('\tatom {H,       2.90241444,    -1.13387509,     1.17616012 },\n')
        file.write('\tatom {O,      -2.65823268,     2.60253978,     0.73991459 },\n')
        file.write('\tatom {H,      -2.56743584,     2.96397951,    -0.15815229 },\n')
        file.write('\tatom {H,      -2.64863471,     1.63809077,     0.60365680 },\n')
        file.write('\tatom {O,       1.21442507,     1.36709466,     2.01026056 },\n')
        file.write('\tatom {H,       0.60933196,     0.60337976,     2.13396618 },\n')
        file.write('\tatom {H,       0.67766394,     2.14516345,     2.24988227 },\n')
        file.write('\tatom {O,      -1.77828582,     3.54903590,    -1.82004078 },\n')
        file.write('\tatom {H,      -2.15107605,     4.18713341,    -2.43497442 },\n')
        file.write('\tatom {H,      -1.01812491,     4.00751351,    -1.37534830 },\n')
        file.write('\tatom {O,       1.68793160,     2.08055151,    -0.57030338 },\n')
        file.write('\tatom {H,       2.46208845,     1.61030075,    -0.92691453 },\n')
        file.write('\tatom {H,       1.59018131,     1.77711776,     0.36267192 },\n')
        file.write('\tatom {O,      -0.38604848,    -0.89729623,     2.02255122 },\n')
        file.write('\tatom {H,      -1.00819445,    -0.57102949,     1.33531575 },\n')
        file.write('\tatom {H,       0.29367122,    -1.38422097,     1.51134834 },\n')

#--------------
#n=18 (Surface)
#--------------
def print_w18(file):
        file.write('\tatom {O,       2.05847074,    -4.03432286,     1.31047808 },\n')
        file.write('\tatom {H,       1.18052907,    -4.40859785,     1.49696787 },\n')
        file.write('\tatom {H,       1.97818927,    -3.09758325,     1.55869811 },\n')
        file.write('\tatom {O,      -0.68550781,    -4.83729972,     1.31015757 },\n')
        file.write('\tatom {H,      -0.70328898,    -4.89129151,     0.31638823 },\n')
        file.write('\tatom {H,      -1.11637156,    -5.63356464,     1.63343528 },\n')
        file.write('\tatom {O,       2.22632201,    -4.10379025,    -1.35943877 },\n')
        file.write('\tatom {H,       2.99202269,    -4.58639542,    -1.68332186 },\n')
        file.write('\tatom {H,       2.27696713,    -4.13004153,    -0.36932902 },\n')
        file.write('\tatom {O,      -0.56478868,    -4.71945768,    -1.33892371 },\n')
        file.write('\tatom {H,       0.38273906,    -4.62558121,    -1.53662053 },\n')
        file.write('\tatom {H,      -0.94951761,    -3.85608537,    -1.57625912 },\n')
        file.write('\tatom {O,       1.33879793,    -1.30403906,     1.34452743 },\n')
        file.write('\tatom {H,       1.42232421,    -1.30311909,     0.36540415 },\n')
        file.write('\tatom {H,       1.48885980,    -0.37546505,     1.60171284 },\n')
        file.write('\tatom {O,      -1.25874146,    -2.12218316,     1.43553426 },\n')
        file.write('\tatom {H,      -0.33672027,    -1.79275214,     1.53850102 },\n')
        file.write('\tatom {H,      -1.20250156,    -3.08617156,     1.57815253 },\n')
        file.write('\tatom {O,       1.36668067,    -1.43692881,    -1.41628685 },\n')
        file.write('\tatom {H,       1.80905971,    -2.28248970,    -1.61108093 },\n')
        file.write('\tatom {H,       0.40661967,    -1.61694172,    -1.54039121 },\n')
        file.write('\tatom {O,       1.26137413,     1.45144982,     1.48016252 },\n')
        file.write('\tatom {H,       0.29511972,     1.62130277,     1.53065802 },\n')
        file.write('\tatom {H,       1.68061979,     2.30534131,     1.69188388 },\n')
        file.write('\tatom {O,      -1.29056761,    -2.01779296,    -1.36363982 },\n')
        file.write('\tatom {H,      -1.94815102,    -1.32895426,    -1.61450342 },\n')
        file.write('\tatom {H,      -1.35420222,    -2.04415886,    -0.38795315 },\n')
        file.write('\tatom {O,      -3.15828768,    -0.19083915,     1.39452665 },\n')
        file.write('\tatom {H,      -2.55834478,    -0.95735314,     1.52883846 },\n')
        file.write('\tatom {H,      -3.89144535,    -0.31843982,     2.00328132 },\n')
        file.write('\tatom {O,       1.42751515,     1.32626524,    -1.29381126 },\n')
        file.write('\tatom {H,       1.58986208,     0.39946517,    -1.54887549 },\n')
        file.write('\tatom {H,       1.44702551,     1.31497135,    -0.31339551 },\n')
        file.write('\tatom {O,       2.09948977,     4.11570775,     1.47267075 },\n')
        file.write('\tatom {H,       2.84262212,     4.59723418,     1.84681981 },\n')
        file.write('\tatom {H,       2.21399375,     4.14503392,     0.48656745 },\n')
        file.write('\tatom {O,      -1.41028187,     1.99418107,     1.23220378 },\n')
        file.write('\tatom {H,      -1.41183312,     2.03209564,     0.24932954 },\n')
        file.write('\tatom {H,      -2.07418914,     1.31583240,     1.45388990 },\n')
        file.write('\tatom {O,      -3.05625916,     0.04693188,    -1.57157373 },\n')
        file.write('\tatom {H,      -2.52147097,     0.85316155,    -1.67721407 },\n')
        file.write('\tatom {H,      -3.31630766,     0.05278117,    -0.63821070 },\n')
        file.write('\tatom {O,       2.11573205,     4.05999364,    -1.19395405 },\n')
        file.write('\tatom {H,       1.25583413,     4.44145521,    -1.44153843 },\n')
        file.write('\tatom {H,       2.05218034,     3.12604891,    -1.45774007 },\n')
        file.write('\tatom {O,      -0.68334809,     4.72256431,     1.28552964 },\n')
        file.write('\tatom {H,       0.25096857,     4.62581480,     1.53805303 },\n')
        file.write('\tatom {H,      -1.07856344,     3.85501436,     1.47993924 },\n')
        file.write('\tatom {O,      -1.18486931,     2.16167975,    -1.49247911 },\n')
        file.write('\tatom {H,      -1.12164442,     3.11883584,    -1.66399249 },\n')
        file.write('\tatom {H,      -0.26395756,     1.82978079,    -1.56957718 },\n')
        file.write('\tatom {O,      -0.60255064,     4.89711964,    -1.37747275 },\n')
        file.write('\tatom {H,      -0.70253095,     4.93857234,    -0.39094048 },\n')
        file.write('\tatom {H,      -1.01614374,     5.69108795,    -1.72765539 },\n')

#---------------
#n=19 (Interior)
#---------------
def print_w19(file):
        file.write('\tatom {O,      -1.78991610,     1.51321269,    -1.17846555 },\n')
        file.write('\tatom {H,      -2.63160242,     1.02336537,    -1.09895002 },\n')
        file.write('\tatom {H,      -1.15355746,     0.93276870,    -0.69523130 },\n')
        file.write('\tatom {O,       0.03256222,    -0.00540767,     0.13005355 },\n')
        file.write('\tatom {H,      -0.35332650,    -0.69045565,     0.71966335 },\n')
        file.write('\tatom {H,       0.46829712,     0.62864405,     0.73986929 },\n')
        file.write('\tatom {O,      -0.85363152,    -1.95142647,     1.87846743 },\n')
        file.write('\tatom {H,      -1.07489331,    -2.75816424,     1.37330312 },\n')
        file.write('\tatom {H,       0.02089709,    -2.13528375,     2.27440873 },\n')
        file.write('\tatom {O,       1.06520757,     1.83756967,     1.91953561 },\n')
        file.write('\tatom {H,       1.23064218,     2.66505116,     1.42920907 },\n')
        file.write('\tatom {H,       0.22568412,     1.99214094,     2.39570811 },\n')
        file.write('\tatom {O,       1.73641639,    -1.51936110,    -1.41953903 },\n')
        file.write('\tatom {H,       2.58546662,    -1.04462702,    -1.40085287 },\n')
        file.write('\tatom {H,       1.15706906,    -0.95156367,    -0.86611967 },\n')
        file.write('\tatom {O,      -2.27744615,    -2.15163174,    -1.65043961 },\n')
        file.write('\tatom {H,      -1.59433767,    -1.86047183,    -2.29534636 },\n')
        file.write('\tatom {H,      -1.86597712,    -2.85818716,    -1.12471521 },\n')
        file.write('\tatom {O,      -1.55144695,     2.21537273,     2.78981610 },\n')
        file.write('\tatom {H,      -1.87911716,     2.47582356,     3.65565516 },\n')
        file.write('\tatom {H,      -2.06409590,     1.39428925,     2.54987946 },\n')
        file.write('\tatom {O,       1.82080978,    -2.38163840,     2.50934536 },\n')
        file.write('\tatom {H,       2.22141601,    -2.68867558,     3.32788975 },\n')
        file.write('\tatom {H,       2.31922415,    -1.55504333,     2.26618345 },\n')
        file.write('\tatom {O,       2.08894260,     2.25089574,    -1.78461216 },\n')
        file.write('\tatom {H,       1.73510916,     2.91356802,    -1.16536237 },\n')
        file.write('\tatom {H,       1.34533352,     2.00852733,    -2.36458106 },\n')
        file.write('\tatom {O,      -3.74023115,    -0.30841120,    -0.52601984 },\n')
        file.write('\tatom {H,      -4.65837809,    -0.45104294,    -0.77304433 },\n')
        file.write('\tatom {H,      -3.22439128,    -1.05537029,    -0.94802780 },\n')
        file.write('\tatom {O,      -2.83434488,    -0.00223514,     2.14908380 },\n')
        file.write('\tatom {H,      -3.24076521,    -0.08692872,     1.26703331 },\n')
        file.write('\tatom {H,      -2.21210378,    -0.74986342,     2.19814876 },\n')
        file.write('\tatom {O,       3.06440299,    -0.12777184,     1.87382466 },\n')
        file.write('\tatom {H,       3.37404420,     0.01256554,     0.96071756 },\n')
        file.write('\tatom {H,       2.45581921,     0.61399336,     2.03583308 },\n')
        file.write('\tatom {O,      -1.09132068,    -4.04631153,     0.09570936 },\n')
        file.write('\tatom {H,      -1.39785255,    -4.95681845,     0.12755242 },\n')
        file.write('\tatom {H,      -0.09658303,    -4.08390695,     0.02715018 },\n')
        file.write('\tatom {O,       1.10324680,     4.00937316,     0.18579009 },\n')
        file.write('\tatom {H,       0.10637553,     4.03389639,     0.23220530 },\n')
        file.write('\tatom {H,       1.40258859,     4.92066185,     0.25049313 },\n')
        file.write('\tatom {O,       3.71505267,     0.36947883,    -0.85503621 },\n')
        file.write('\tatom {H,       4.60499009,     0.55744977,    -1.16647114 },\n')
        file.write('\tatom {H,       3.14623717,     1.10223053,    -1.20829228 },\n')
        file.write('\tatom {O,      -1.50650441,     3.76858590,     0.40424706 },\n')
        file.write('\tatom {H,      -1.64831105,     3.36993687,     1.28085968 },\n')
        file.write('\tatom {H,      -1.72104185,     3.03906481,    -0.21217906 },\n')
        file.write('\tatom {O,       1.53279435,    -3.84248704,     0.05530571 },\n')
        file.write('\tatom {H,       1.76399279,    -3.48323592,     0.92861203 },\n')
        file.write('\tatom {H,       1.70697057,    -3.09136967,    -0.54939068 },\n')
        file.write('\tatom {O,      -0.20825966,     1.56738878,    -3.34458330 },\n')
        file.write('\tatom {H,      -0.91555776,     1.62269461,    -2.65996381 },\n')
        file.write('\tatom {H,      -0.47499620,     2.15875012,    -4.05447009 },\n')
        file.write('\tatom {O,      -0.29205805,    -1.32680854,    -3.36251707 },\n')
        file.write('\tatom {H,      -0.28330368,    -0.37130281,    -3.53034185 },\n')
        file.write('\tatom {H,       0.52826469,    -1.47084962,    -2.85809049 },\n')

#------------------------
#n=20 Dodecahedron *** C1
#------------------------
#MP2/aug-cc-pVTZ  delta E=209.28, kcal/mol
def print_w20dode(file):
        file.write('\tatom {O,       2.21363671,     3.19691705,     0.68721850 },\n')
        file.write('\tatom {O,       3.65057365,     0.72957220,     0.88213303 },\n')
        file.write('\tatom {O,       0.12378993,     3.10718406,     2.42529051 },\n')
        file.write('\tatom {O,       1.04255648,     3.11293656,    -1.89832518 },\n')
        file.write('\tatom {O,       2.66039031,    -0.78644391,     2.76500519 },\n')
        file.write('\tatom {O,       0.36138214,     0.55170878,     3.71095844 },\n')
        file.write('\tatom {O,       3.44677186,    -0.54403736,    -1.51310232 },\n')
        file.write('\tatom {O,      -2.09205528,     2.96824738,     1.03881140 },\n')
        file.write('\tatom {O,       1.84970876,     0.88709177,    -3.35373862 },\n')
        file.write('\tatom {O,      -1.57543181,     3.18469944,    -1.67774247 },\n')
        file.write('\tatom {O,       1.60954259,    -3.04290753,     1.53036305 },\n')
        file.write('\tatom {O,      -1.84749768,    -0.92916854,     3.16936612 },\n')
        file.write('\tatom {O,       2.22513624,    -3.09413850,    -0.99837469 },\n')
        file.write('\tatom {O,      -3.57764895,     0.60042916,     1.46505684 },\n')
        file.write('\tatom {O,      -0.29188080,    -0.56461668,    -3.75259415 },\n')
        file.write('\tatom {O,      -2.48971046,     0.73765115,    -2.78470750 },\n')
        file.write('\tatom {O,      -1.14768291,    -3.15619582,     2.01547295 },\n')
        file.write('\tatom {O,      -0.08921585,    -3.08042930,    -2.39438070 },\n')
        file.write('\tatom {O,      -3.76178142,    -0.88923220,    -0.79127141 },\n')
        file.write('\tatom {O,      -2.21900716,    -2.98260021,    -0.54081277 },\n')
        file.write('\tatom {H,       1.48860041,     3.23998239,     1.35127815 },\n')
        file.write('\tatom {H,       2.75181797,     3.98041800,     0.83609425 },\n')
        file.write('\tatom {H,       3.18060821,     1.57490928,     0.79640718 },\n')
        file.write('\tatom {H,       3.59581278,     0.30392539,    -0.00375389 },\n')
        file.write('\tatom {H,      -0.02806528,     3.77888401,     3.09713154 },\n')
        file.write('\tatom {H,      -0.72822476,     3.05806149,     1.90367024 },\n')
        file.write('\tatom {H,       1.49860445,     3.10177065,    -1.03934799 },\n')
        file.write('\tatom {H,       1.37545271,     2.34187778,    -2.39860402 },\n')
        file.write('\tatom {H,       3.36310551,    -0.92937961,     3.40603010 },\n')
        file.write('\tatom {H,       3.06263115,    -0.20906586,     2.05191259 },\n')
        file.write('\tatom {H,       1.17914609,     0.11628774,     3.40878159 },\n')
        file.write('\tatom {H,       0.34157730,     1.40897869,     3.25477828 },\n')
        file.write('\tatom {H,       3.01239546,    -1.40402339,    -1.38931272 },\n')
        file.write('\tatom {H,       2.91496939,    -0.07998757,    -2.18428610 },\n')
        file.write('\tatom {H,      -1.95886631,     3.07079722,     0.07599025 },\n')
        file.write('\tatom {H,      -2.61516021,     2.15456166,     1.14902557 },\n')
        file.write('\tatom {H,       1.03290046,     0.33689971,    -3.53115236 },\n')
        file.write('\tatom {H,       2.23582115,     1.05936690,    -4.21764861 },\n')
        file.write('\tatom {H,      -1.87075714,     3.96859381,    -2.15053933 },\n')
        file.write('\tatom {H,      -0.58252407,     3.17084169,    -1.77960923 },\n')
        file.write('\tatom {H,       0.65842849,    -3.07749678,     1.74545916 },\n')
        file.write('\tatom {H,       1.96710620,    -2.26663730,     2.00507084 },\n')
        file.write('\tatom {H,      -2.42366840,    -0.37434822,     2.61890681 },\n')
        file.write('\tatom {H,      -1.06369958,    -0.37190759,     3.38436481 },\n')
        file.write('\tatom {H,       2.88227181,    -3.79105733,    -1.08977609 },\n')
        file.write('\tatom {H,       1.99017082,    -3.07948303,    -0.02275854 },\n')
        file.write('\tatom {H,      -4.44765215,     0.74838340,     1.84831745 },\n')
        file.write('\tatom {H,      -3.73087280,     0.05697639,     0.65771307 },\n')
        file.write('\tatom {H,      -0.25280203,    -1.42086828,    -3.29625616 },\n')
        file.write('\tatom {H,      -1.10573897,    -0.12324754,    -3.42072712 },\n')
        file.write('\tatom {H,      -2.22307731,     1.58423051,    -2.38534021 },\n')
        file.write('\tatom {H,      -2.93898411,     0.24358925,    -2.07959638 },\n')
        file.write('\tatom {H,      -1.43114729,    -3.86916980,     2.59572095 },\n')
        file.write('\tatom {H,      -1.42737601,    -2.30951496,     2.47633957 },\n')
        file.write('\tatom {H,      -0.13586670,    -3.83927742,    -2.98398146 },\n')
        file.write('\tatom {H,       0.77934548,    -3.15444337,    -1.93321293 },\n')
        file.write('\tatom {H,      -4.59832291,    -1.22537007,    -1.12737541 },\n')
        file.write('\tatom {H,      -3.17257126,    -1.69388848,    -0.69954170 },\n')
        file.write('\tatom {H,      -1.46763166,    -3.03149906,    -1.15878165 },\n')
        file.write('\tatom {H,      -1.83957475,    -3.10072588,     0.35232980 },\n')

#-----------------------
#n=20 Fused Cubes *** C2
#-----------------------
#MP2/aug-cc-pVTZ   delta E=217.88, kcal/mol
def print_w20fused(file):
        file.write('\tatom {O,      -0.00011170,     1.89124892,     5.56014624 },\n')
        file.write('\tatom {O,       2.01365707,    -0.13154392,     5.65472774 },\n')
        file.write('\tatom {O,       0.13154392,     2.01365707,    -5.65472774 },\n')
        file.write('\tatom {O,       1.89124892,     0.00011170,    -5.56014624 },\n')
        file.write('\tatom {O,       1.94859527,     0.02560379,    -2.73064080 },\n')
        file.write('\tatom {O,      -1.94859527,    -0.02560379,    -2.73064080 },\n')
        file.write('\tatom {O,       1.94851071,     0.02903527,     2.85767511 },\n')
        file.write('\tatom {O,      -1.94851071,    -0.02903527,     2.85767511 },\n')
        file.write('\tatom {O,       0.00011170,    -1.89124892,     5.56014624 },\n')
        file.write('\tatom {O,      -2.01365707,     0.13154392,     5.65472774 },\n')
        file.write('\tatom {O,      -0.13154392,    -2.01365707,    -5.65472774 },\n')
        file.write('\tatom {O,      -1.89124892,    -0.00011170,    -5.56014624 },\n')
        file.write('\tatom {O,      -1.95562639,     0.07896636,     0.06622882 },\n')
        file.write('\tatom {O,      -0.02560379,     1.94859527,     2.73064080 },\n')
        file.write('\tatom {O,      -0.02903527,     1.94851071,    -2.85767511 },\n')
        file.write('\tatom {O,       0.02903527,    -1.94851071,    -2.85767511 },\n')
        file.write('\tatom {O,       0.07896636,     1.95562639,    -0.06622882 },\n')
        file.write('\tatom {O,      -0.07896636,    -1.95562639,    -0.06622882 },\n')
        file.write('\tatom {O,       0.02560379,    -1.94859527,     2.73064080 },\n')
        file.write('\tatom {O,       1.95562639,    -0.07896636,     0.06622882 },\n')
        file.write('\tatom {H,       0.79989605,     1.35280911,     5.68906262 },\n')
        file.write('\tatom {H,       0.06198380,     2.20521176,     4.64309683 },\n')
        file.write('\tatom {H,       1.32913877,    -0.84798431,     5.70007128 },\n')
        file.write('\tatom {H,       2.66479384,    -0.33786677,     6.33131988 },\n')
        file.write('\tatom {H,       0.33786677,     2.66479384,    -6.33131988 },\n')
        file.write('\tatom {H,       0.84798431,     1.32913877,    -5.70007128 },\n')
        file.write('\tatom {H,       1.35280911,    -0.79989605,    -5.68906262 },\n')
        file.write('\tatom {H,       2.20521176,    -0.06198380,    -4.64309683 },\n')
        file.write('\tatom {H,       2.31173867,     0.01944289,    -1.82913594 },\n')
        file.write('\tatom {H,       1.32886723,     0.78738104,    -2.74525907 },\n')
        file.write('\tatom {H,      -2.31173867,    -0.01944289,    -1.82913594 },\n')
        file.write('\tatom {H,      -1.32886723,    -0.78738104,    -2.74525907 },\n')
        file.write('\tatom {H,       2.25842437,    -0.00766951,     3.78016786 },\n')
        file.write('\tatom {H,       1.32470791,     0.78779803,     2.83722371 },\n')
        file.write('\tatom {H,      -1.32470791,    -0.78779803,     2.83722371 },\n')
        file.write('\tatom {H,      -2.25842437,     0.00766951,     3.78016786 },\n')
        file.write('\tatom {H,      -0.06198380,    -2.20521176,     4.64309683 },\n')
        file.write('\tatom {H,      -0.79989605,    -1.35280911,     5.68906262 },\n')
        file.write('\tatom {H,      -1.32913877,     0.84798431,     5.70007128 },\n')
        file.write('\tatom {H,      -2.66479384,     0.33786677,     6.33131988 },\n')
        file.write('\tatom {H,      -0.84798431,    -1.32913877,    -5.70007128 },\n')
        file.write('\tatom {H,      -0.33786677,    -2.66479384,    -6.33131988 },\n')
        file.write('\tatom {H,      -1.35280911,     0.79989605,    -5.68906262 },\n')
        file.write('\tatom {H,      -2.20521176,     0.06198380,    -4.64309683 },\n')
        file.write('\tatom {H,      -1.31495188,     0.82267561,     0.04672494 },\n')
        file.write('\tatom {H,      -2.30533139,     0.08017087,     0.97354165 },\n')
        file.write('\tatom {H,      -0.01944289,     2.31173867,     1.82913594 },\n')
        file.write('\tatom {H,      -0.78738104,     1.32886723,     2.74525907 },\n')
        file.write('\tatom {H,      -0.78779803,     1.32470791,    -2.83722371 },\n')
        file.write('\tatom {H,       0.00766951,     2.25842437,    -3.78016786 },\n')
        file.write('\tatom {H,      -0.00766951,    -2.25842437,    -3.78016786 },\n')
        file.write('\tatom {H,       0.78779803,    -1.32470791,    -2.83722371 },\n')
        file.write('\tatom {H,       0.82267561,     1.31495188,    -0.04672494 },\n')
        file.write('\tatom {H,       0.08017087,     2.30533139,    -0.97354165 },\n')
        file.write('\tatom {H,      -0.08017087,    -2.30533139,    -0.97354165 },\n')
        file.write('\tatom {H,      -0.82267561,    -1.31495188,    -0.04672494 },\n')
        file.write('\tatom {H,       0.01944289,    -2.31173867,     1.82913594 },\n')
        file.write('\tatom {H,       0.78738104,    -1.32886723,     2.74525907 },\n')
        file.write('\tatom {H,       2.30533139,    -0.08017087,     0.97354165 },\n')
        file.write('\tatom {H,       1.31495188,    -0.82267561,     0.04672494 },\n')

#------------------------------------------
#n=20 Face-sharing pentagonal prisms *** C1
#------------------------------------------
#MP2/aug-cc-pVTZ  delta E=218.45, kcal/mol
def print_w20face(file):
        file.write('\tatom {O,       0.52945249,    -1.32341961,    -2.30158189 },\n')
        file.write('\tatom {H,       0.57230430,    -0.42717289,    -2.66988776 },\n')
        file.write('\tatom {H,       1.20070409,    -1.32066723,    -1.58236699 },\n')
        file.write('\tatom {O,       1.15049608,    -4.32687653,     2.04924411 },\n')
        file.write('\tatom {H,       1.57542699,    -5.00739601,     2.57892027 },\n')
        file.write('\tatom {H,       1.60949740,    -4.34253049,     1.16189634 },\n')
        file.write('\tatom {O,       0.43806402,    -4.20372761,    -2.32782506 },\n')
        file.write('\tatom {H,       0.44787429,    -3.28142680,    -2.62541858 },\n')
        file.write('\tatom {H,      -0.45932379,    -4.33561864,    -1.97710108 },\n')
        file.write('\tatom {O,       2.35781728,    -1.30466145,    -0.25541273 },\n')
        file.write('\tatom {H,       2.72470105,    -0.40693996,    -0.27646674 },\n')
        file.write('\tatom {H,       1.86671290,    -1.35451305,     0.59543217 },\n')
        file.write('\tatom {O,       0.96735180,    -1.54034611,     2.09783423 },\n')
        file.write('\tatom {H,       0.00404971,    -1.51159356,     1.90135129 },\n')
        file.write('\tatom {H,       1.13621383,    -2.47031437,     2.33758076 },\n')
        file.write('\tatom {O,      -1.62143181,    -4.23624316,     1.51666252 },\n')
        file.write('\tatom {H,      -0.68246122,    -4.36821795,     1.74577177 },\n')
        file.write('\tatom {H,      -1.80536731,    -3.31735200,     1.76945516 },\n')
        file.write('\tatom {O,       2.31463680,    -4.17464923,    -0.30755498 },\n')
        file.write('\tatom {H,       1.67602063,    -4.26997138,    -1.04828109 },\n')
        file.write('\tatom {H,       2.63435439,    -3.26358668,    -0.39274644 },\n')
        file.write('\tatom {O,      -1.70526253,    -1.39791294,     1.52170484 },\n')
        file.write('\tatom {H,      -1.80917617,    -1.40893550,     0.54278325 },\n')
        file.write('\tatom {H,      -1.98575126,    -0.50890908,     1.79217826 },\n')
        file.write('\tatom {O,      -1.95876773,    -1.53963091,    -1.19559330 },\n')
        file.write('\tatom {H,      -1.06418216,    -1.49619064,    -1.60411429 },\n')
        file.write('\tatom {H,      -2.24140869,    -2.46507811,    -1.31525881 },\n')
        file.write('\tatom {O,      -2.14759768,    -4.31870400,    -1.09600433 },\n')
        file.write('\tatom {H,      -2.81592119,    -4.98319666,    -1.28498287 },\n')
        file.write('\tatom {H,      -1.97069280,    -4.37663278,    -0.12078047 },\n')
        file.write('\tatom {O,       0.47462142,     4.36989186,    -2.26500408 },\n')
        file.write('\tatom {H,       0.64332081,     5.05859373,    -2.91474547 },\n')
        file.write('\tatom {H,       1.15332550,     4.48635526,    -1.56420801 },\n')
        file.write('\tatom {O,       1.04744580,     1.25382475,     2.07656068 },\n')
        file.write('\tatom {H,       1.20137037,     0.34809551,     2.39608938 },\n')
        file.write('\tatom {H,       1.50864481,     1.29478677,     1.20898789 },\n')
        file.write('\tatom {O,       0.36246279,     1.51681328,    -2.28083815 },\n')
        file.write('\tatom {H,      -0.51589979,     1.43165665,    -1.84405298 },\n')
        file.write('\tatom {H,       0.40074983,     2.44105957,    -2.57548934 },\n')
        file.write('\tatom {O,       2.25856065,     4.37564134,    -0.17806446 },\n')
        file.write('\tatom {H,       1.75221775,     4.32182058,     0.68054568 },\n')
        file.write('\tatom {H,       2.95320011,     5.02386318,    -0.02770403 },\n')
        file.write('\tatom {O,       0.90843697,     4.07580627,     2.06792242 },\n')
        file.write('\tatom {H,      -0.05337760,     4.21506749,     1.98795378 },\n')
        file.write('\tatom {H,       1.00425702,     3.15139572,     2.35266656 },\n')
        file.write('\tatom {O,      -1.65298960,     1.41022398,     1.65281057 },\n')
        file.write('\tatom {H,      -0.68490739,     1.37364478,     1.82298417 },\n')
        file.write('\tatom {H,      -1.90699229,     2.32674767,     1.85706401 },\n')
        file.write('\tatom {O,       2.29898253,     1.52003111,    -0.34503957 },\n')
        file.write('\tatom {H,       2.58424894,     2.44853098,    -0.33251102 },\n')
        file.write('\tatom {H,       1.61192718,     1.49454437,    -1.04947491 },\n')
        file.write('\tatom {O,      -1.86712930,     4.21917278,     1.62359977 },\n')
        file.write('\tatom {H,      -2.47864145,     4.86605383,     1.98706675 },\n')
        file.write('\tatom {H,      -1.98950935,     4.24471119,     0.63900806 },\n')
        file.write('\tatom {O,      -2.09773771,     4.06193394,    -1.02689536 },\n')
        file.write('\tatom {H,      -2.29133429,     3.12966308,    -1.22336514 },\n')
        file.write('\tatom {H,      -1.26407666,     4.24453134,    -1.49235316 },\n')
        file.write('\tatom {O,      -2.05469277,     1.24139297,    -1.04290791 },\n')
        file.write('\tatom {H,      -2.34397200,     0.33343012,    -1.23979408 },\n')
        file.write('\tatom {H,      -1.92043436,     1.25492362,    -0.06791205 },\n')

#------------------------------------------
#n=20 Edge-sharing pentagonal prisms *** C1
#------------------------------------------
#MP2/aug-cc-pVTZ   delta E=220.32, kcal/mol
def print_w20edge(file):
        file.write('\tatom {O,      -1.39543275,     2.31657627,     1.37046631 },\n')
        file.write('\tatom {H,      -0.92662369,     1.46817589,     1.52206631 },\n')
        file.write('\tatom {H,      -2.32442996,     2.12591716,     1.59673517 },\n')
        file.write('\tatom {O,      -1.32982068,     2.51637315,    -1.37954570 },\n')
        file.write('\tatom {H,      -1.36882754,     2.54005044,    -0.39789671 },\n')
        file.write('\tatom {H,      -0.65200515,     3.17800652,    -1.61031691 },\n')
        file.write('\tatom {O,      -0.01733366,    -0.02086307,     1.42288405 },\n')
        file.write('\tatom {H,      -0.39379156,    -0.91808476,     1.55793838 },\n')
        file.write('\tatom {H,       0.95427978,    -0.07116580,     1.55922563 },\n')
        file.write('\tatom {O,       2.70141424,     0.02680068,     1.34938542 },\n')
        file.write('\tatom {H,       2.75656934,     0.02328537,     0.36773137 },\n')
        file.write('\tatom {H,       2.96101409,     0.93225671,     1.60318599 },\n')
        file.write('\tatom {O,      -4.03268277,    -1.36044802,    -1.47184098 },\n')
        file.write('\tatom {H,      -4.78522154,    -1.60751488,    -2.01683073 },\n')
        file.write('\tatom {H,      -3.97489677,    -0.37132077,    -1.52599292 },\n')
        file.write('\tatom {O,       0.89946758,    -4.24052125,     1.48696795 },\n')
        file.write('\tatom {H,       1.06572432,    -5.00858815,     2.04076342 },\n')
        file.write('\tatom {H,       1.73078849,    -3.69863929,     1.51444552 },\n')
        file.write('\tatom {O,       3.12169441,    -2.79383799,    -1.56662762 },\n')
        file.write('\tatom {H,       3.69601882,    -3.27637364,    -2.16793827 },\n')
        file.write('\tatom {H,       2.24825705,    -3.26645164,    -1.58986551 },\n')
        file.write('\tatom {O,      -0.08687104,     0.08739608,    -1.30493909 },\n')
        file.write('\tatom {H,      -0.52989350,     0.93922436,    -1.51509713 },\n')
        file.write('\tatom {H,      -0.08003457,     0.07934656,    -0.31956773 },\n')
        file.write('\tatom {O,      -1.39615176,    -2.28999690,    -1.40973862 },\n')
        file.write('\tatom {H,      -2.33616644,    -2.12129946,    -1.60528195 },\n')
        file.write('\tatom {H,      -0.96468677,    -1.41450889,    -1.52550547 },\n')
        file.write('\tatom {O,      -4.01405126,     1.35720135,     1.50706655 },\n')
        file.write('\tatom {H,      -4.75134581,     1.59164800,     2.07791242 },\n')
        file.write('\tatom {H,      -3.93675624,     0.36921416,     1.55883498 },\n')
        file.write('\tatom {O,       0.78524496,    -4.05592492,    -1.37112947 },\n')
        file.write('\tatom {H,       0.73646675,    -4.29406759,    -0.42971134 },\n')
        file.write('\tatom {H,      -0.02972066,    -3.55028342,    -1.54040588 },\n')
        file.write('\tatom {O,       2.63041510,    -0.04600633,    -1.40445880 },\n')
        file.write('\tatom {H,       2.89071090,    -0.95485093,    -1.64456265 },\n')
        file.write('\tatom {H,       1.65651502,    -0.01485283,    -1.52765948 },\n')
        file.write('\tatom {O,       3.13906504,     2.71354684,    -1.28081039 },\n')
        file.write('\tatom {H,       3.10239157,     1.76228567,    -1.48429784 },\n')
        file.write('\tatom {H,       3.32533139,     2.75043550,    -0.32691209 },\n')
        file.write('\tatom {O,      -1.23232183,    -2.45173072,     1.34110243 },\n')
        file.write('\tatom {H,      -0.60298141,    -3.16346609,     1.56144181 },\n')
        file.write('\tatom {H,      -1.30491352,    -2.48082581,     0.36147818 },\n')
        file.write('\tatom {O,       0.92255596,     4.17488519,    -1.52804515 },\n')
        file.write('\tatom {H,       1.11093701,     4.93710992,    -2.08306670 },\n')
        file.write('\tatom {H,       1.74878456,     3.62425684,    -1.53602828 },\n')
        file.write('\tatom {O,       3.11084510,    -2.76903827,     1.29472370 },\n')
        file.write('\tatom {H,       3.09043382,    -1.82589836,     1.53137113 },\n')
        file.write('\tatom {H,       3.30883978,    -2.77464518,     0.34210251 },\n')
        file.write('\tatom {O,      -3.90092000,     1.30179294,    -1.35091239 },\n')
        file.write('\tatom {H,      -3.09681655,     1.79496369,    -1.58474282 },\n')
        file.write('\tatom {H,      -4.03470630,     1.48678957,    -0.40518202 },\n')
        file.write('\tatom {O,       3.12357086,     2.78007575,     1.58228565 },\n')
        file.write('\tatom {H,       2.24950517,     3.25165854,     1.58673980 },\n')
        file.write('\tatom {H,       3.69419494,     3.28034834,     2.17303947 },\n')
        file.write('\tatom {O,       0.80305370,     4.06443682,     1.32921270 },\n')
        file.write('\tatom {H,      -0.02269679,     3.58096491,     1.50807247 },\n')
        file.write('\tatom {H,       0.76332278,     4.27139378,     0.37953183 },\n')
        file.write('\tatom {O,      -3.82938205,    -1.29987979,     1.37976151 },\n')
        file.write('\tatom {H,      -3.00615211,    -1.77303605,     1.58824604 },\n')
        file.write('\tatom {H,      -3.98755690,    -1.48869245,     0.43855016 },\n')

#--------------
#n=21 (Surface)
#--------------
def print_w21(file):
        file.write('\tatom {O,       2.88102880,     1.35617710,    -1.35936865 },\n')
        file.write('\tatom {H,       2.58653411,     2.28696609,    -1.45609052 },\n')
        file.write('\tatom {H,       3.32093709,     1.29343465,    -0.49116710 },\n')
        file.write('\tatom {O,       0.32179453,     0.62629846,    -0.94851226 },\n')
        file.write('\tatom {H,       1.26447032,     0.88843717,    -1.07026883 },\n')
        file.write('\tatom {H,      -0.21718807,     1.36563667,    -1.31919284 },\n')
        file.write('\tatom {O,      -0.16007111,    -1.63872066,    -2.31840571 },\n')
        file.write('\tatom {H,       0.01823460,    -0.80812840,    -1.82332661 },\n')
        file.write('\tatom {H,       0.10093174,    -2.33288028,    -1.67894566 },\n')
        file.write('\tatom {O,      -2.84753775,    -0.70659788,     1.22536498 },\n')
        file.write('\tatom {H,      -2.82066138,    -1.51379494,     1.77020749 },\n')
        file.write('\tatom {H,      -2.78672686,    -1.02520290,     0.29442139 },\n')
        file.write('\tatom {O,      -1.28347305,     2.64257815,    -1.71714330 },\n')
        file.write('\tatom {H,      -1.51430450,     2.88443923,    -0.79572381 },\n')
        file.write('\tatom {H,      -2.09726640,     2.24298480,    -2.07172804 },\n')
        file.write('\tatom {O,      -3.72092200,     1.16535937,    -2.05155378 },\n')
        file.write('\tatom {H,      -3.96467209,     1.40975690,    -1.12274906 },\n')
        file.write('\tatom {H,      -4.48373842,     1.39703848,    -2.59023807 },\n')
        file.write('\tatom {O,      -2.75707813,    -1.44066167,    -1.41017665 },\n')
        file.write('\tatom {H,      -3.20125609,    -0.67001218,    -1.80694890 },\n')
        file.write('\tatom {H,      -1.88535531,    -1.49090783,    -1.86154221 },\n')
        file.write('\tatom {O,      -2.18430745,    -4.00503366,    -0.11745556 },\n')
        file.write('\tatom {H,      -2.58170529,    -3.32141555,    -0.67897787 },\n')
        file.write('\tatom {H,      -1.24901286,    -4.03122679,    -0.38234526 },\n')
        file.write('\tatom {O,       3.76378263,     0.84987648,     1.25359107 },\n')
        file.write('\tatom {H,       4.64925014,     0.99382151,     1.60153466 },\n')
        file.write('\tatom {H,       3.59269678,    -0.12230330,     1.37734803 },\n')
        file.write('\tatom {O,       3.25939067,    -1.73586556,     1.54809767 },\n')
        file.write('\tatom {H,       2.38789220,    -1.97346725,     1.90398296 },\n')
        file.write('\tatom {H,       3.34047461,    -2.24000005,     0.71725832 },\n')
        file.write('\tatom {O,       0.47067808,    -2.08139855,     2.05406984 },\n')
        file.write('\tatom {H,      -0.31565776,    -2.51643817,     2.42960695 },\n')
        file.write('\tatom {H,       0.20916882,    -1.14318846,     1.97673663 },\n')
        file.write('\tatom {O,       0.84341794,     4.45219154,     1.19543335 },\n')
        file.write('\tatom {H,       1.22169208,     3.69174389,     1.70700542 },\n')
        file.write('\tatom {H,       1.12534416,     5.24681772,     1.65820509 },\n')
        file.write('\tatom {O,       3.29073454,    -3.06649080,    -0.92760728 },\n')
        file.write('\tatom {H,       4.01092916,    -3.62238167,    -1.23916202 },\n')
        file.write('\tatom {H,       3.16110064,    -2.37099393,    -1.62514329 },\n')
        file.write('\tatom {O,      -2.13311585,    -3.15170259,     2.41174304 },\n')
        file.write('\tatom {H,      -2.19514114,    -3.57941119,     1.51889439 },\n')
        file.write('\tatom {H,      -2.56149431,    -3.75503610,     3.02609742 },\n')
        file.write('\tatom {O,       1.49292018,     3.74546296,    -1.50486304 },\n')
        file.write('\tatom {H,       1.31323368,     4.10353119,    -0.61794466 },\n')
        file.write('\tatom {H,       0.61187301,     3.56898981,    -1.86464476 },\n')
        file.write('\tatom {O,      -0.48284790,     0.54531195,     1.58871855 },\n')
        file.write('\tatom {H,      -0.15462414,     0.54530283,     0.65343103 },\n')
        file.write('\tatom {H,      -1.36928803,     0.11358922,     1.52480652 },\n')
        file.write('\tatom {O,       2.72236852,    -1.18342053,    -2.72120243 },\n')
        file.write('\tatom {H,       1.76763800,    -1.29146509,    -2.86748821 },\n')
        file.write('\tatom {H,       2.83269882,    -0.26932242,    -2.40792605 },\n')
        file.write('\tatom {O,       1.64182263,     2.24659436,     2.46745517 },\n')
        file.write('\tatom {H,       2.41153336,     1.77257628,     2.10024166 },\n')
        file.write('\tatom {H,       0.91471507,     1.60671414,     2.41570272 },\n')
        file.write('\tatom {O,      -4.10080206,     1.73028823,     0.54526604 },\n')
        file.write('\tatom {H,      -3.83492913,     0.90816710,     0.99225907 },\n')
        file.write('\tatom {H,      -3.44369737,     2.38297040,     0.83399222 },\n')
        file.write('\tatom {O,      -1.60618492,     3.09549014,     1.00019438 },\n')
        file.write('\tatom {H,      -0.94029673,     3.78712081,     1.16680637 },\n')
        file.write('\tatom {H,      -1.18360076,     2.28420300,     1.34174432 },\n')
        file.write('\tatom {O,       0.57200422,    -3.46363889,    -0.35742274 },\n')
        file.write('\tatom {H,       0.57764102,    -2.95313709,     0.47874423 },\n')
        file.write('\tatom {H,       1.51287263,    -3.60041770,    -0.56712755 },\n')


#--------------
#n=64 (Graham Fletcher)
#--------------
def print_w64(file):
    file.write('\tatom { O,          5.3341355614,   2.2822875147,   2.5569123279 },\n')
    file.write('\tatom { H,          6.1242446995,   2.3804428156,   3.0638359324 },\n')
    file.write('\tatom { H,          4.6164505920,   2.2847341851,   3.1699382266 },\n')
    file.write('\tatom { O,         -4.9828260569,   6.5645399222,  -1.4305048434 },\n')
    file.write('\tatom { H,         -5.7327448357,   6.5144561802,  -2.0014618453 },\n')
    file.write('\tatom { H,         -4.9037228691,   5.7222103356,  -1.0120529257 },\n')
    file.write('\tatom { O,         -3.6227640662,  -2.0094049926,  -3.5842035387 },\n')
    file.write('\tatom { H,         -3.5704397802,  -2.5983493456,  -2.8484826866 },\n')
    file.write('\tatom { H,         -4.5389553668,  -1.8307904854,  -3.7240921110 },\n')
    file.write('\tatom { O,          3.1392579772,   2.4144865880,  -4.5706452556 },\n')
    file.write('\tatom { H,          2.8184642359,   3.2470917478,  -4.8784414178 },\n')
    file.write('\tatom { H,          3.3782568871,   2.5337043355,  -3.6653579510 },\n')
    file.write('\tatom { O,         -6.0971764862,  -1.1475458408,  -3.2398107026 },\n')
    file.write('\tatom { H,         -5.8105777311,  -0.6248900075,  -2.5079838873 },\n')
    file.write('\tatom { H,         -6.8392216912,  -1.6486367323,  -2.9412218779 },\n')
    file.write('\tatom { O,         -4.7437455608,   0.2406638067,  -1.4425658527 },\n')
    file.write('\tatom { H,         -5.1439053474,   0.8961107449,  -0.8938036906 },\n')
    file.write('\tatom { H,         -4.1189937486,   0.6893944851,  -1.9895616530 },\n')
    file.write('\tatom { O,         -1.3905594340,   0.6003032181,   1.6523328323 },\n')
    file.write('\tatom { H,         -1.0076438736,  -0.2571121741,   1.5569757518 },\n')
    file.write('\tatom { H,         -1.0031627095,   1.1459707668,   0.9867134529 },\n')
    file.write('\tatom { O,         -2.9506051416,  -2.0575020924,   2.2939955486 },\n')
    file.write('\tatom { H,         -2.0162828847,  -2.1275710915,   2.4080600466 },\n')
    file.write('\tatom { H,         -3.0925674007,  -1.6978547015,   1.4329619109 },\n')
    file.write('\tatom { O,         -1.4892138488,   4.9887537665,  -3.2733984712 },\n')
    file.write('\tatom { H,         -0.5572623487,   5.0949966526,  -3.1682447519 },\n')
    file.write('\tatom { H,         -1.8837342524,   5.8159639054,  -3.0476652410 },\n')
    file.write('\tatom { O,          0.9956287780,   2.8403164571,  -1.8268350733 },\n')
    file.write('\tatom { H,          1.9163773315,   2.6332485532,  -1.8118872182 },\n')
    file.write('\tatom { H,          0.9290176036,   3.7698996404,  -1.9762221903 },\n')
    file.write('\tatom { O,         -2.5570429685,   7.1678424798,  -2.1041651892 },\n')
    file.write('\tatom { H,         -2.4346193763,   8.0661032604,  -2.3668788894 },\n')
    file.write('\tatom { H,         -3.4798399701,   7.0565619038,  -1.9400287177 },\n')
    file.write('\tatom { O,          1.9364331416,   0.8087408534,   1.8554569521 },\n')
    file.write('\tatom { H,          1.4707676717,   0.8191552420,   2.6763867084 },\n')
    file.write('\tatom { H,          1.9844358212,   1.7036938663,   1.5594277280 },\n')
    file.write('\tatom { O,         -0.8237869838,   6.5422485997,  -0.2172900020 },\n')
    file.write('\tatom { H,         -1.0773967082,   5.8227010871,   0.3384184997 },\n')
    file.write('\tatom { H,         -1.5172520267,   6.6558571044,  -0.8474310942 },\n')
    file.write('\tatom { O,         -1.1636685123,   4.5053778469,   1.4336238815 },\n')
    file.write('\tatom { H,         -0.9421345969,   3.7303124294,   0.9426302185 },\n')
    file.write('\tatom { H,         -2.0469731124,   4.3864670806,   1.7442871514 },\n')
    file.write('\tatom { O,         -0.4673817162,  -0.9650433991,  -1.0753723663 },\n')
    file.write('\tatom { H,         -1.3292040099,  -0.9969136435,  -0.6918034996 },\n')
    file.write('\tatom { H,         -0.4411881520,  -0.1946487172,  -1.6200597862 },\n')
    file.write('\tatom { O,         -2.7498569237,   0.5798645061,  -3.2061586058 },\n')
    file.write('\tatom { H,         -2.9949221552,  -0.3106733578,  -3.4004877068 },\n')
    file.write('\tatom { H,         -1.8071593424,   0.6147993766,  -3.2374520413 },\n')
    file.write('\tatom { O,         -2.9697982126,  -1.3746742901,  -0.2808320442 },\n')
    file.write('\tatom { H,         -3.6357151582,  -0.7980251231,  -0.6198140699 },\n')
    file.write('\tatom { H,         -3.0855526381,  -2.2060771209,  -0.7123974507 },\n')
    file.write('\tatom { O,          1.8148526783,   0.1245102111,  -4.6237838221 },\n')
    file.write('\tatom { H,          2.2429426431,   0.9556874312,  -4.7532514430 },\n')
    file.write('\tatom { H,          2.4707150376,  -0.4704553354,  -4.2970744432 },\n')
    file.write('\tatom { O,         -0.8261033555,   2.4323079020,  -0.0832596083 },\n')
    file.write('\tatom { H,         -1.5269390763,   2.5208697741,  -0.7092504559 },\n')
    file.write('\tatom { H,         -0.0196120782,   2.4648804414,  -0.5725338701 },\n')
    file.write('\tatom { O,         -1.3817049691,  -5.0352329774,  -2.4232812447 },\n')
    file.write('\tatom { H,         -0.7684293116,  -4.3182706978,  -2.4504199904 },\n')
    file.write('\tatom { H,         -1.4545340129,  -5.3634550894,  -3.3052362490 },\n')
    file.write('\tatom { O,          1.9215826085,  -1.0921763125,   0.1197749095 },\n')
    file.write('\tatom { H,          1.0849945087,  -1.2270160735,  -0.2959377849 },\n')
    file.write('\tatom { H,          1.7847739979,  -0.4579975452,   0.8053251625 },\n')
    file.write('\tatom { O,         -1.0018623482,  -5.1120322982,  -5.0837566752 },\n')
    file.write('\tatom { H,         -1.3933176067,  -5.5582077871,  -5.8176290536 },\n')
    file.write('\tatom { H,         -1.1664244625,  -4.1908496790,  -5.2071274443 },\n')
    file.write('\tatom { O,          3.5172957950,   2.3202722362,  -1.9688149465 },\n')
    file.write('\tatom { H,          3.9976007522,   2.8596853436,  -1.3611809269 },\n')
    file.write('\tatom { H,          3.7014504726,   1.4233801808,  -1.7395767524 },\n')
    file.write('\tatom { O,         -2.6102841193,   3.0430679155,  -1.9350734213 },\n')
    file.write('\tatom { H,         -2.8695431759,   2.3270909601,  -2.4927831979 },\n')
    file.write('\tatom { H,         -2.2135983071,   3.6922269672,  -2.4937426848 },\n')
    file.write('\tatom { O,          0.9098841921,   5.4361164481,  -2.0327307748 },\n')
    file.write('\tatom { H,          1.8021902964,   5.7117315130,  -1.8959659902 },\n')
    file.write('\tatom { H,          0.3966346177,   5.8268238497,  -1.3436726824 },\n')
    file.write('\tatom { O,         -0.1396389829,   0.8002592786,  -2.9481938727 },\n')
    file.write('\tatom { H,          0.1803973363,   1.6461091339,  -2.6780212784 },\n')
    file.write('\tatom { H,          0.4842490367,   0.4598789293,  -3.5693085246 },\n')
    file.write('\tatom { O,         -4.3860363431,   4.2720576892,  -0.3433107406 },\n')
    file.write('\tatom { H,         -3.7336474223,   3.8267809447,  -0.8600270757 },\n')
    file.write('\tatom { H,         -4.0487873372,   4.3197159157,   0.5369564095 },\n')
    file.write('\tatom { O,         -0.3551237102,  -1.8527769523,   2.0684277226 },\n')
    file.write('\tatom { H,         -0.0920198226,  -2.5657488890,   1.5086725835 },\n')
    file.write('\tatom { H,          0.2994391739,  -1.7831738698,   2.7448752784 },\n')
    file.write('\tatom { O,         -3.4203294336,  -3.7199007883,  -1.3994806141 },\n')
    file.write('\tatom { H,         -2.7432687765,  -4.3024393603,  -1.7046299754 },\n')
    file.write('\tatom { H,         -3.7574552271,  -4.0910677065,  -0.5998183277 },\n')
    file.write('\tatom { O,         -0.0519252874,  -2.8278717444,  -2.8209994698 },\n')
    file.write('\tatom { H,         -0.5501145679,  -2.5647894176,  -3.5782798566 },\n')
    file.write('\tatom { H,         -0.2137034959,  -2.1819475862,  -2.1520538463 },\n')
    file.write('\tatom { O,          3.9326972172,  -0.1447916343,  -1.2323267086 },\n')
    file.write('\tatom { H,          4.6265233238,  -0.0736418998,  -0.5963852781 },\n')
    file.write('\tatom { H,          3.1862113709,  -0.5043840273,  -0.7802972336 },\n')
    file.write('\tatom { O,          3.7401140949,  -0.5820784924,   3.2346232262 },\n')
    file.write('\tatom { H,          3.4109667678,   0.0010845580,   2.5694455449 },\n')
    file.write('\tatom { H,          4.4887698990,  -1.0213950985,   2.8639564478 },\n')
    file.write('\tatom { O,          1.6035214145,   7.5332271460,   0.5500656116 },\n')
    file.write('\tatom { H,          0.7804662926,   7.4203968594,   0.1020387745 },\n')
    file.write('\tatom { H,          1.6492220601,   8.4396260189,   0.8093550024 },\n')
    file.write('\tatom { O,          4.4003916363,   3.8226598525,   0.0069188393 },\n')
    file.write('\tatom { H,          5.2612591295,   3.6986968994,   0.3735505340 },\n')
    file.write('\tatom { H,          3.7823167909,   3.6072717418,   0.6869702355 },\n')
    file.write('\tatom { O,         -3.5834193506,   3.9852493421,   2.1840448160 },\n')
    file.write('\tatom { H,         -3.7291009199,   3.0645550013,   2.3322921269 },\n')
    file.write('\tatom { H,         -3.7812015565,   4.4252777695,   2.9953004084 },\n')
    file.write('\tatom { O,          3.4936095435,  -3.1058523194,   0.9291805120 },\n')
    file.write('\tatom { H,          3.3712294837,  -3.7693386248,   0.2691142293 },\n')
    file.write('\tatom { H,          2.9197575006,  -2.3908543652,   0.7047919818 },\n')
    file.write('\tatom { O,         -3.7164915636,  -0.3806762095,   4.1363149244 },\n')
    file.write('\tatom { H,         -4.3366135314,  -0.6984719984,   4.7729726312 },\n')
    file.write('\tatom { H,         -3.5133359239,  -1.1073635653,   3.5692772474 },\n')
    file.write('\tatom { O,         -3.8937397475,  -4.4355904336,   1.1000366022 },\n')
    file.write('\tatom { H,         -3.6344581178,  -3.7269260008,   1.6669988693 },\n')
    file.write('\tatom { H,         -3.4115082598,  -5.1971956457,   1.3798378660 },\n')
    file.write('\tatom { O,          5.7005647273,   0.3190826622,   0.6496630329 },\n')
    file.write('\tatom { H,          5.5135869586,   0.9928593935,   1.2836525316 },\n')
    file.write('\tatom { H,          5.8969239381,  -0.4650189811,   1.1370090366 },\n')
    file.write('\tatom { O,          0.3840099694,  -4.1137118300,   0.7819986172 },\n')
    file.write('\tatom { H,          1.0860882843,  -4.1283857388,   0.1513250327 },\n')
    file.write('\tatom { H,         -0.1978841279,  -4.8218905579,   0.5566974790 },\n')
    file.write('\tatom { O,         -3.8748255878,   1.3976416485,   2.1437263758 },\n')
    file.write('\tatom { H,         -3.0861576019,   1.0303095317,   1.7777367885 },\n')
    file.write('\tatom { H,         -4.0796022953,   0.8893530343,   2.9122233757 },\n')
    file.write('\tatom { O,          5.6156770347,  -2.0418229061,   1.9133661087 },\n')
    file.write('\tatom { H,          6.2490773326,  -2.6191226940,   2.3088499537 },\n')
    file.write('\tatom { H,          4.9780399179,  -2.5908451139,   1.4857307772 },\n')
    file.write('\tatom { O,         -0.6231302264,  -6.3802894242,  -0.3460579667 },\n')
    file.write('\tatom { H,          0.1618029347,  -6.8320433206,  -0.6119090598 },\n')
    file.write('\tatom { H,         -1.0156082384,  -6.0333732407,  -1.1312258633 },\n')
    file.write('\tatom { O,         -3.3285808216,   4.9913954097,   4.6233326842 },\n')
    file.write('\tatom { H,         -2.4414687619,   4.6895031048,   4.7363445590 },\n')
    file.write('\tatom { H,         -3.3912517639,   5.8217440407,   5.0677108542 },\n')
    file.write('\tatom { O,         -1.4311111886,   1.2081374480,   4.1811948741 },\n')
    file.write('\tatom { H,         -1.4049614958,   1.0234543269,   3.2559452902 },\n')
    file.write('\tatom { H,         -2.1760032331,   0.7446962855,   4.5293853176 },\n')
    file.write('\tatom { O,          3.2736711954,   6.0672313090,  -1.0775623608 },\n')
    file.write('\tatom { H,          3.0040606059,   6.6267462176,  -0.3668362173 },\n')
    file.write('\tatom { H,          3.7758538289,   5.3655843574,  -0.6949625541 },\n')
    file.write('\tatom { O,          2.3742924087,  -3.5008642086,  -3.2237852560 },\n')
    file.write('\tatom { H,          2.9884781739,  -2.8117693661,  -3.4207690065 },\n')
    file.write('\tatom { H,          1.5253394643,  -3.0948867370,  -3.1507123820 },\n')
    file.write('\tatom { O,         -0.9668503726,   3.7985207601,   4.3145144878 },\n')
    file.write('\tatom { H,         -1.1550049065,   2.8768954373,   4.3925086527 },\n')
    file.write('\tatom { H,         -0.8388155195,   3.9724514381,   3.3956926064 },\n')
    file.write('\tatom { O,          2.4466289510,  -4.6602701167,  -0.8846294398 },\n')
    file.write('\tatom { H,          2.3411313009,  -5.5896999919,  -1.0107595591 },\n')
    file.write('\tatom { H,          2.4976467404,  -4.2739068426,  -1.7442799849 },\n')
    file.write('\tatom { O,          2.5305065060,   3.3990198177,   1.7380162868 },\n')
    file.write('\tatom { H,          2.8139586713,   3.1626575111,   2.6067315359 },\n')
    file.write('\tatom { H,          1.9901367993,   4.1675619150,   1.8286919663 },\n')
    file.write('\tatom { O,          2.0604372566,  -4.3421927104,   2.9544881392 },\n')
    file.write('\tatom { H,          1.3133508954,  -4.4899706086,   2.3969021675 },\n')
    file.write('\tatom { H,          2.7485484168,  -4.0061983788,   2.4026826530 },\n')
    file.write('\tatom { O,         -1.4732015151,  -2.5280373896,  -4.9717166508 },\n')
    file.write('\tatom { H,         -1.1453908577,  -1.8601111236,  -5.5524860802 },\n')
    file.write('\tatom { H,         -2.3506759588,  -2.2741409052,  -4.7341169248 },\n')
    file.write('\tatom { O,          1.1220256376,   5.5421086354,   2.2765980287 },\n')
    file.write('\tatom { H,          0.2228618163,   5.3651637598,   2.0506038086 },\n')
    file.write('\tatom { H,          1.3717300800,   6.3212767322,   1.8060417384 },\n')
    file.write('\tatom { O,          3.1317154301,   2.5492758922,   4.1628199793 },\n')
    file.write('\tatom { H,          2.7683876916,   3.2785666929,   4.6392717988 },\n')
    file.write('\tatom { H,          2.6043521159,   1.7961017823,   4.3761158982 },\n')
    file.write('\tatom { O,          1.1372281976,   0.6885852150,   4.3813162371 },\n')
    file.write('\tatom { H,          1.2494192006,  -0.2236936306,   4.5958831050 },\n')
    file.write('\tatom { H,          0.2369780196,   0.9023734278,   4.5676564399 },\n')
    file.write('\tatom { O,         -0.1016378554,  -0.6926890421,  -6.2527824769 },\n')
    file.write('\tatom { H,          0.1702908401,  -0.6992191681,  -7.1566024789 },\n')
    file.write('\tatom { H,          0.6406347495,  -0.4004969649,  -5.7482692223 },\n')
    file.write('\tatom { O,         -2.3285161725,  -6.5511603803,   1.6473226256 },\n')
    file.write('\tatom { H,         -1.6896078368,  -6.6733975054,   0.9634127793 },\n')
    file.write('\tatom { H,         -2.6495824264,  -7.4090128354,   1.8751033974 },\n')
    file.write('\tatom { O,          1.4527752549,  -5.8880275983,  -4.0675040894 },\n')
    file.write('\tatom { H,          0.6343187338,  -5.6701343479,  -4.4840733017 },\n')
    file.write('\tatom { H,          1.9234004643,  -5.0778176061,  -3.9537054302 },\n')
    file.write('\tatom { O,          1.5983976737,  -1.9057788553,   3.9163341508 },\n')
    file.write('\tatom { H,          2.4379449939,  -1.5554994781,   3.6646535812 },\n')
    file.write('\tatom { H,          1.6912564086,  -2.8448470595,   3.9364989058 },\n')
    file.write('\tatom { O,          1.6232603136,   4.6427291861,   4.8129279939 },\n')
    file.write('\tatom { H,          0.7443920087,   4.3339913767,   4.9650789773 },\n')
    file.write('\tatom { H,          1.5954824854,   5.1634302425,   4.0261769175 },\n')
    file.write('\tatom { O,          1.6169447310,  -7.0971132635,  -1.7472363134 },\n')
    file.write('\tatom { H,          1.4837903359,  -6.7909864629,  -2.6300923283 },\n')
    file.write('\tatom { H,          2.0775965422,  -7.9184244668,  -1.8114723640 },\n')
    file.write('\tatom { O,          3.8562197281,  -1.2815791583,  -3.5491264929 },\n')
    file.write('\tatom { H,          4.0398199763,  -0.8915958844,  -2.7094346155 },\n')
    file.write('\tatom { H,          4.6633269012,  -1.2650987669,  -4.0381917871 },\n')
    file.write('\tatom { O,         -5.6995689859,   1.9293266748,   0.2651776192 },\n')
    file.write('\tatom { H,         -5.5321355459,   2.8335349273,   0.0524526011 },\n')
    file.write('\tatom { H,         -5.1861533360,   1.7315023768,   1.0320859394 },\n')
    file.write('\tatom { O,         -0.8806597750,   9.1048813981,   0.6911891481 },\n')
    file.write('\tatom { H,         -1.5189059755,   9.4074827100,   1.3172503972 },\n')
    file.write('\tatom { H,         -1.0704878524,   8.1947118324,   0.5286003513 },\n')


def print_geom(file,cluster):
  file.write('molecule\n{\n')
  file.write('\tcoords cartesian,\n')
  if cluster == "rubrene":
    print_rubrene(file)
  if cluster == "w1":
    print_w1(file,0.0)
  elif cluster == "w2":
    print_w2(file)
  elif cluster == "w3":
    print_w3(file)
  elif cluster == "w4":
    print_w4(file)
  elif cluster == "w5":
    print_w5(file)
  elif cluster == "w6cage":
    print_w6cage(file)
  elif cluster == "w6book":
    print_w6book(file)
  elif cluster == "w6prism":
    print_w6prism(file)
  elif cluster == "w6cyclic":
    print_w6cyclic(file)
  elif cluster == "w7":
    print_w7(file)
  elif cluster == "w8s4":
    print_w8s4(file)
  elif cluster == "w8d2d":
    print_w8d2d(file)
  elif cluster == "w9":
    print_w9(file)
  elif cluster == "w10":
    print_w10(file)
  elif cluster == "w11i434":
    print_w11i434(file)
  elif cluster == "w11i4412":
    print_w11i4412(file)
  elif cluster == "w11i443":
    print_w11i443(file)
  elif cluster == "w11i515":
    print_w11i515(file)
  elif cluster == "w11i551":
    print_w11i551(file)
  elif cluster == "w12":
    print_w12(file)
  elif cluster == "w13":
    print_w13(file)
  elif cluster == "w14":
    print_w14(file)
  elif cluster == "w15":
    print_w15(file)
  elif cluster == "w16":
    print_w16(file)
  elif cluster == "w17int":
    print_w17int(file)
  elif cluster == "w17surf":
    print_w17surf(file)
  elif cluster == "w18":
    print_w18(file)
  elif cluster == "w19":
    print_w19(file)
  elif cluster == "w20dode":
    print_w20dode(file)
  elif cluster == "w20fused":
    print_w20fused(file)
  elif cluster == "w20face":
    print_w20face(file)
  elif cluster == "w20edge":
    print_w20edge(file)
  elif cluster == "w21":
    print_w21(file)
  elif cluster == "w64":
    print_w64(file)
  elif cluster[0] == "w":
    n = int(cluster[1:])
    for i in range(0,n):
      print_w1(file,1.0*i)

def print_basis(file,basis):
    file.write('\tbasis\n')
    file.write('\t\tbasis_set '+basis+'\n},\n')

def print_scf(file):
    file.write('1eints,\n')
    file.write('2eints,\n')
    file.write('aoscf\n{\n')
    file.write('\tconvergence 1e-9,\n')
    file.write('\tfrozen_core on,\n')
    file.write('\tmax_iterations 100,\n')
    file.write('\tdiis\n\t{\n')
    file.write('\t\torder 6,\n')
    file.write('\t\tstart 8\n\t}\n},\n')
    file.write('aomoints,\n')

def print_cc(file,method):
    file.write(method+'\n{\n')
    file.write('\tdiis order 5,\n')
    file.write('\tconvergence 1e-9,\n')
    file.write('\tmax_iterations 5\n}\n')

cluster    = str(sys.argv[1])
basis      = str(sys.argv[2])
method      = str(sys.argv[3])
name       = cluster+'_'+basis+'_'+method
filename   = name+'.aq'
file       = open(filename,'w\n')

print name

print_geom(file,cluster)
print_basis(file,basis)
print_scf(file)
print_cc(file,method)
file.close()
